1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(3-phenyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 583736
• Molecular Formular: C28H30N6O3
• Molecular Mass: 498.5762
• Monoisotopic Mass: 498.23793885
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C(=O)c1cc(n[nH]1)c1ccccc1)C2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1[nH]nc(c1)c1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C28H30N6O3/c1-32(2)28(36)26-22-18-33(27(35)24-17-23(29-30-24)20-7-5-4-6-8-20)15-14-25(22)34(31-26)16-13-19-9-11-21(37-3)12-10-19/h4-12,17H,13-16,18H2,1-3H3,(H,29,30)
• InChIKey: JXMFGCFERWTSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(3-phenyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(5-phenyl-2H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.371453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9512498
• LogD (pH = 7.4): 2.946826
• Log P: 2.9513261
• Molar Refractivity: 154.403 cm^3
• Polarizability: 54.277905 Å^3
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.79
• LOG S: -7.15
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 6