1-[1-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 571848
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(C2(CC2)C(=O)N)n(nc(n1)CC(C)C)c1c(cc(cc1)Cl)C
• Canonical SMILES: CC(Cc1nn(c(n1)C1(CC1)C(=O)N)c1ccc(cc1C)Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-10(2)8-14-20-16(17(6-7-17)15(19)23)22(21-14)13-5-4-12(18)9-11(13)3/h4-5,9-10H,6-8H2,1-3H3,(H2,19,23)
• InChIKey: WRMNILMCJUPCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chloro-2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(4-chloro-2-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-(4-chloro-2-methylphenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1825447
• LogD (pH = 7.4): 4.182557
• Log P: 4.182557
• 摩尔折射率: 91.721 cm^3
• 极化性: 35.275677 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.45
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5