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

• ChemBase ID: 375998
• Molecular Formular: C28H29N5O2
• Molecular Mass: 467.56216
• Monoisotopic Mass: 467.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)NC1CC1
• InChI: InChI=1S/C28H29N5O2/c1-35-22-6-4-5-19(15-22)16-33-26-12-14-32(17-20-11-13-29-25-8-3-2-7-23(20)25)18-24(26)27(31-33)28(34)30-21-9-10-21/h2-8,11,13,15,21H,9-10,12,14,16-18H2,1H3,(H,30,34)
• InChIKey: XVOAXWUKYCXKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.213328
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4588902
• LogD (pH = 7.4): 3.0961668
• Log P: 3.4483516
• Molar Refractivity: 147.2256 cm^3
• Polarizability: 52.942978 Å^3
• Polar Surface Area: 72.28 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: 3.13
• LOG S: -5.84
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6