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

• ChemBase编号: 672431
• 分子式: C26H26N6O2S
• 平均质量: 486.58864
• 单一同位素质量: 486.1837951
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c(nccc2)cc1)CCc1c(ncs1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)cccn2)CCc1scnc1C)NC1CC1
• InChI: InChI=1S/C26H26N6O2S/c1-16-23(35-15-28-16)9-12-32-22-8-11-31(14-20(22)24(30-32)25(33)29-19-5-6-19)26(34)18-4-7-21-17(13-18)3-2-10-27-21/h2-4,7,10,13,15,19H,5-6,8-9,11-12,14H2,1H3,(H,29,33)
• InChIKey: RFVOPCQCUKNQPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.159308
• LogD (pH = 7.4): 2.1736958
• Log P: 2.1738822
• 摩尔折射率: 145.5409 cm^3
• 极化性: 51.263615 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -7.02
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6