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

• ChemBase编号: 333323
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(C(=O)O)cccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccccc1C(=O)O
• InChI: InChI=1S/C15H18N4O2/c1-10-16-14(18-17-10)13-7-4-8-19(13)9-11-5-2-3-6-12(11)15(20)21/h2-3,5-6,13H,4,7-9H2,1H3,(H,20,21)(H,16,17,18)
• InChIKey: UTCKBIZZUIAKLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1962008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69570196
• LogD (pH = 7.4): -1.0833516
• Log P: -0.6932457
• 摩尔折射率: 80.5687 cm^3
• 极化性: 29.949387 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.01
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4