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

• ChemBase ID: 864810
• Molecular Formular: C29H31N5O2
• Molecular Mass: 481.58874
• Monoisotopic Mass: 481.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCc1ccc(cc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C29H31N5O2/c1-36-23-10-6-20(7-11-23)13-17-34-27-14-16-33(18-21-12-15-30-26-5-3-2-4-24(21)26)19-25(27)28(32-34)29(35)31-22-8-9-22/h2-7,10-12,15,22H,8-9,13-14,16-19H2,1H3,(H,31,35)
• InChIKey: CIUZBKBQEQLBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.749835
• LogD (pH = 7.4): 3.386148
• Log P: 3.7370129
• Molar Refractivity: 151.9806 cm^3
• Polarizability: 54.709427 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.46
• LOG S: -6.36
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7