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

• ChemBase编号: 529737
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c12c(nn(c1CCN(C(=O)c1c(OC)cccc1)C2)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C29H29N5O3/c1-37-26-13-6-5-12-23(26)29(36)33-17-15-25-24(20-33)27(28(35)31-19-22-11-7-8-16-30-22)32-34(25)18-14-21-9-3-2-4-10-21/h2-13,16H,14-15,17-20H2,1H3,(H,31,35)
• InChIKey: MQECXTRCXRFXBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0406926
• LogD (pH = 7.4): 3.0584304
• Log P: 3.058662
• 摩尔折射率: 153.1107 cm^3
• 极化性: 53.37126 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -7.51
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7