N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[3-(5-methylfuran-2-yl)butyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 497505
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c12c(nn(c1CCN(C2)CCC(c1oc(cc1)C)C)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CCC(c1ccc(o1)C)C)CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H34N4O3/c1-5-27-26(31)25-22-17-29(13-11-18(2)24-10-9-19(3)33-24)14-12-23(22)30(28-25)16-20-7-6-8-21(15-20)32-4/h6-10,15,18H,5,11-14,16-17H2,1-4H3,(H,27,31)
• InChIKey: YXJGXSCWLZRFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[3-(5-methylfuran-2-yl)butyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[3-(5-methylfuran-2-yl)butyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-ethyl-1-(3-methoxybenzyl)-5-[3-(5-methyl-2-furyl)butyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.181712
• LogD (pH = 7.4): 2.893133
• Log P: 3.3840437
• Molar Refractivity: 142.3639 cm^3
• Polarizability: 49.28703 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.2
• LOG S: -6.37
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7