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

• ChemBase编号: 454978
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)OC)Cc1ccccn1
• InChI: InChI=1S/C29H31N5O3/c1-36-24-11-9-21(10-12-24)17-31-29(35)28-26-20-33(18-22-6-5-8-25(16-22)37-2)15-13-27(26)34(32-28)19-23-7-3-4-14-30-23/h3-12,14,16H,13,15,17-20H2,1-2H3,(H,31,35)
• InChIKey: MHNAOHWLVSAZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(3-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-methoxybenzyl)-N-(4-methoxybenzyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.827606
• LogD (pH = 7.4): 3.1424315
• Log P: 3.2557337
• 摩尔折射率: 154.4898 cm^3
• 极化性: 54.574665 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.74
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7