2-[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-N-(2-methylphenyl)acetamide

• ChemBase编号: 734214
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1(c(nc(n1)C1CC1)CC(=O)Nc1c(C)cccc1)c1c2ncccc2ccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Cc1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C23H21N5O/c1-15-6-2-3-9-18(15)25-21(29)14-20-26-23(17-11-12-17)27-28(20)19-10-4-7-16-8-5-13-24-22(16)19/h2-10,13,17H,11-12,14H2,1H3,(H,25,29)
• InChIKey: KMGRMDGHXXJURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-[5-cyclopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
• 别名: 2-(3-cyclopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)-N-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.9908905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.734278
• LogD (pH = 7.4): 4.7365413
• Log P: 4.7365704
• 摩尔折射率: 113.642 cm^3
• 极化性: 44.124893 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5