N-[(4-methoxyphenyl)methyl]-5-(3-methylbenzoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 531472
• Molecular Formular: C29H29N5O3
• Molecular Mass: 495.57226
• Monoisotopic Mass: 495.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(ccc1)C)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)C)Cc1ccccn1
• InChI: InChI=1S/C29H29N5O3/c1-20-6-5-7-22(16-20)29(36)33-15-13-26-25(19-33)27(32-34(26)18-23-8-3-4-14-30-23)28(35)31-17-21-9-11-24(37-2)12-10-21/h3-12,14,16H,13,15,17-19H2,1-2H3,(H,31,35)
• InChIKey: RYMYMZAXBFBJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-5-(3-methylbenzoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-5-(3-methylbenzoyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-(4-methoxybenzyl)-5-(3-methylbenzoyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2295077
• LogD (pH = 7.4): 3.2826965
• Log P: 3.283422
• Molar Refractivity: 153.3969 cm^3
• Polarizability: 53.368557 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: 2.91
• LOG S: -7.26
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6