1-[3-cyclopentyl-1-(2,5-dichlorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 354166
• 分子式: C17H18Cl2N4O
• 平均质量: 365.25702
• 单一同位素质量: 364.08576658
• SMILES: c1(n(nc(n1)C1CCCC1)c1cc(ccc1Cl)Cl)C1(CC1)C(=O)N
• Canonical SMILES: Clc1ccc(c(c1)n1nc(nc1C1(CC1)C(=O)N)C1CCCC1)Cl
• InChI: InChI=1S/C17H18Cl2N4O/c18-11-5-6-12(19)13(9-11)23-16(17(7-8-17)15(20)24)21-14(22-23)10-3-1-2-4-10/h5-6,9-10H,1-4,7-8H2,(H2,20,24)
• InChIKey: ZKAFFRANXOFDJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.474778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4254637
• LogD (pH = 7.4): 4.425474
• Log P: 4.425474
• 摩尔折射率: 94.3093 cm^3
• 极化性: 36.554264 Å^3
• 极化表面积: 73.8 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: 1
• Log P: 2.98
• LOG S: -4.41
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4