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

• ChemBase编号: 531472
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-5-(3-methylbenzoyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-5-(3-methylbenzoyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(4-methoxybenzyl)-5-(3-methylbenzoyl)-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: 13.978512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2295077
• LogD (pH = 7.4): 3.2826965
• Log P: 3.283422
• 摩尔折射率: 153.3969 cm^3
• 极化性: 53.368557 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -7.26
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6