2-{5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 447076
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n1(c(nc(n1)Cc1sccc1)CCn1c(ncc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CCn1ccnc1C)Cc1cccs1
• InChI: InChI=1S/C15H17N5O2S/c1-11-16-5-7-19(11)6-4-14-17-13(9-12-3-2-8-23-12)18-20(14)10-15(21)22/h2-3,5,7-8H,4,6,9-10H2,1H3,(H,21,22)
• InChIKey: MMMIWXGTCYNMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(2-methylimidazol-1-yl)ethyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.1368136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34561405
• LogD (pH = 7.4): 0.011484656
• Log P: 0.32237387
• 摩尔折射率: 97.3875 cm^3
• 极化性: 32.246338 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.82
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7