2-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1H-1,2,4-triazol-1-yl)benzoic acid

• ChemBase编号: 782955
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: n1(c(nc(n1)C)CSCC1CC1)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1nn(c(n1)CSCC1CC1)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H17N3O2S/c1-10-16-14(9-21-8-11-6-7-11)18(17-10)13-5-3-2-4-12(13)15(19)20/h2-5,11H,6-9H2,1H3,(H,19,20)
• InChIKey: PSMZEAXSMWKHIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC传统名: 2-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1,2,4-triazol-1-yl)benzoic acid
• 别名: 2-(5-{[(cyclopropylmethyl)thio]methyl}-3-methyl-1H-1,2,4-triazol-1-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3597083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6756693
• LogD (pH = 7.4): -0.65254855
• Log P: 2.807293
• 摩尔折射率: 84.3865 cm^3
• 极化性: 32.16018 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.02
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6