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

• ChemBase编号: 710671
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c(nnc1SCC(=O)O)Cn1cncc1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)Cn1ccnc1
• InChI: InChI=1S/C16H17N5O2S/c1-12(13-5-3-2-4-6-13)21-14(9-20-8-7-17-11-20)18-19-16(21)24-10-15(22)23/h2-8,11-12H,9-10H2,1H3,(H,22,23)
• InChIKey: ZXHHEFYCDBBONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1H-imidazol-1-ylmethyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(imidazol-1-ylmethyl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(1H-imidazol-1-ylmethyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6940432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8033001
• LogD (pH = 7.4): 0.07224941
• Log P: 0.82894903
• 摩尔折射率: 93.4126 cm^3
• 极化性: 34.928497 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: 2.2
• LOG S: -3.19
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7