2-{[1-(2-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}cyclopentan-1-one

• ChemBase编号: 386954
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: n1(nc(nc1CC1C(=O)CCC1)C1CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CCCC1Cc1nc(nn1c1ccccc1Cl)C1CC1
• InChI: InChI=1S/C17H18ClN3O/c18-13-5-1-2-6-14(13)21-16(10-12-4-3-7-15(12)22)19-17(20-21)11-8-9-11/h1-2,5-6,11-12H,3-4,7-10H2
• InChIKey: ILUSCQSGWXNNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}cyclopentan-1-one
• IUPAC传统名: 2-{[2-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl}cyclopentan-1-one
• 别名: 2-{[1-(2-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}cyclopentanone

理论计算性质

JChem

• Acid pKa: 19.756357
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2589927
• LogD (pH = 7.4): 4.2590146
• Log P: 4.2590146
• 摩尔折射率: 86.7065 cm^3
• 极化性: 33.510914 Å^3
• 极化表面积: 47.78 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: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.2
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 4