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

• ChemBase编号: 395674
• 分子式: C23H34N6O2
• 平均质量: 426.55506
• 单一同位素质量: 426.27432436
• SMILES: c12c(nn(c1CCN(C2)CC(=O)N(CC)CC)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2CC(C)C)C(=O)NCc1cccnc1)CC
• InChI: InChI=1S/C23H34N6O2/c1-5-28(6-2)21(30)16-27-11-9-20-19(15-27)22(26-29(20)14-17(3)4)23(31)25-13-18-8-7-10-24-12-18/h7-8,10,12,17H,5-6,9,11,13-16H2,1-4H3,(H,25,31)
• InChIKey: ZTRBZAUTVMGFEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0192995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32256028
• LogD (pH = 7.4): 1.0931823
• Log P: 1.1169701
• 摩尔折射率: 133.802 cm^3
• 极化性: 46.302734 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.5
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6