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

• ChemBase ID: 332662
• Molecular Formular: C25H29N5O3S
• Molecular Mass: 479.59446
• Monoisotopic Mass: 479.19911081
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(s1)C)C)C2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1sc(nc1C)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H29N5O3S/c1-15-23(34-16(2)26-15)25(32)29-12-11-21-20(14-29)22(24(31)27-18-6-7-18)28-30(21)13-10-17-4-8-19(33-3)9-5-17/h4-5,8-9,18H,6-7,10-14H2,1-3H3,(H,27,31)
• InChIKey: JTFNAFRCCZXHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9815316
• LogD (pH = 7.4): 1.9816197
• Log P: 1.9816209
• Molar Refractivity: 142.4131 cm^3
• Polarizability: 48.99702 Å^3
• Polar Surface Area: 89.35 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: 2.58
• LOG S: -6.98
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6