3-[(3-chlorophenyl)methyl]-5-cyclobutyl-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 406777
• 分子式: C14H16ClN3
• 平均质量: 261.74994
• 单一同位素质量: 261.10327521
• SMILES: n1c(n(nc1Cc1cc(Cl)ccc1)C)C1CCC1
• Canonical SMILES: Clc1cccc(c1)Cc1nn(c(n1)C1CCC1)C
• InChI: InChI=1S/C14H16ClN3/c1-18-14(11-5-3-6-11)16-13(17-18)9-10-4-2-7-12(15)8-10/h2,4,7-8,11H,3,5-6,9H2,1H3
• InChIKey: AXYUHRHTNYLGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-5-cyclobutyl-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-5-cyclobutyl-1-methyl-1,2,4-triazole
• 别名: 3-(3-chlorobenzyl)-5-cyclobutyl-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8985832
• LogD (pH = 7.4): 3.8988972
• Log P: 3.8989012
• 摩尔折射率: 84.7275 cm^3
• 极化性: 27.78946 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.63
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3