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

• ChemBase编号: 738583
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c12c(nn(c1CCN(C2)CC(C)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: CC(CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C25H31N5O/c1-19(2)17-29-14-12-23-22(18-29)24(25(31)27-16-21-10-6-7-13-26-21)28-30(23)15-11-20-8-4-3-5-9-20/h3-10,13,19H,11-12,14-18H2,1-2H3,(H,27,31)
• InChIKey: JZIVDENYGZFEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-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-methylpropyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-isobutyl-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: 13.955088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93467015
• LogD (pH = 7.4): 2.7114182
• Log P: 3.3795676
• 摩尔折射率: 135.45 cm^3
• 极化性: 47.24227 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7