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

• ChemBase编号: 474473
• 分子式: C27H30N6O
• 平均质量: 454.5667
• 单一同位素质量: 454.24810961
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C27H30N6O/c1-19(2)16-33-25-10-13-32(17-21-9-12-29-24-8-4-3-7-22(21)24)18-23(25)26(31-33)27(34)30-15-20-6-5-11-28-14-20/h3-9,11-12,14,19H,10,13,15-18H2,1-2H3,(H,30,34)
• InChIKey: KCJKNHLTWYXHJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.019322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1073506
• LogD (pH = 7.4): 2.8151913
• Log P: 3.1670892
• 摩尔折射率: 145.1385 cm^3
• 极化性: 52.103058 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.64
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6