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

• ChemBase编号: 391712
• 分子式: C28H32N6O2
• 平均质量: 484.59268
• 单一同位素质量: 484.25867429
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c([nH]c2c1cccc2)C)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)Cc1c(C)[nH]c2c1cccc2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C28H32N6O2/c1-18(2)16-34-25-10-12-33(26(35)13-22-19(3)31-24-9-5-4-8-21(22)24)17-23(25)27(32-34)28(36)30-15-20-7-6-11-29-14-20/h4-9,11,14,18,31H,10,12-13,15-17H2,1-3H3,(H,30,36)
• InChIKey: CMDPPEICEPGBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-5-[(2-methyl-1H-indol-3-yl)acetyl]-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: 13.901304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5719907
• LogD (pH = 7.4): 2.643505
• Log P: 2.6445189
• 摩尔折射率: 151.8339 cm^3
• 极化性: 54.036537 Å^3
• 极化表面积: 95.91 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: 5
• 质子供体: 2
• Log P: 3.92
• LOG S: -6.82
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6