N-cyclopropyl-5-(1H-indole-2-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 790643
• 分子式: C25H26N6O2S
• 平均质量: 474.57794
• 单一同位素质量: 474.1837951
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cc2c([nH]1)cccc2)CCc1scnc1C)NC1CC1
• InChI: InChI=1S/C25H26N6O2S/c1-15-22(34-14-26-15)9-11-31-21-8-10-30(13-18(21)23(29-31)24(32)27-17-6-7-17)25(33)20-12-16-4-2-3-5-19(16)28-20/h2-5,12,14,17,28H,6-11,13H2,1H3,(H,27,32)
• InChIKey: OSSKJGXNPIXDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1H-indole-2-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1H-indole-2-carbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopropyl-5-(1H-indol-2-ylcarbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0336537
• LogD (pH = 7.4): 2.034969
• Log P: 2.0349905
• 摩尔折射率: 142.5836 cm^3
• 极化性: 49.862617 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -7.46
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6