1-[3-phenyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 721377
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c1(n(nc(n1)c1ccccc1)c1c2ncccc2ccc1)C1(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1c1cccc2c1nccc2)c1ccccc1
• InChI: InChI=1S/C21H17N5O/c22-19(27)21(11-12-21)20-24-18(15-6-2-1-3-7-15)25-26(20)16-10-4-8-14-9-5-13-23-17(14)16/h1-10,13H,11-12H2,(H2,22,27)
• InChIKey: OWWYXRUXKUKNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-phenyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[5-phenyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-(3-phenyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.002523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7367146
• LogD (pH = 7.4): 3.7389493
• Log P: 3.738978
• 摩尔折射率: 112.8065 cm^3
• 极化性: 41.307007 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.84
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4