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

• ChemBase编号: 687524
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c3c1cccc3)C2)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1c[nH]c2c1cccc2)CC1CC1)NCc1ccccn1
• InChI: InChI=1S/C26H26N6O2/c33-25(29-13-18-5-3-4-11-27-18)24-21-16-31(12-10-23(21)32(30-24)15-17-8-9-17)26(34)20-14-28-22-7-2-1-6-19(20)22/h1-7,11,14,17,28H,8-10,12-13,15-16H2,(H,29,33)
• InChIKey: ZFXCLTQRHCOYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(1H-indole-3-carbonyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(1H-indole-3-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(1H-indol-3-ylcarbonyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.235048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0645688
• LogD (pH = 7.4): 2.0823061
• Log P: 2.0825381
• 摩尔折射率: 140.3084 cm^3
• 极化性: 49.495453 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: 2.09
• LOG S: -7.52
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6