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

• ChemBase编号: 360147
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(n(c(nn1)SCC(=O)O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1C)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H17N3O2S/c1-21-17(19-20-18(21)24-12-15(22)23)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3,(H,22,23)
• InChIKey: SIACAGQIDAKFDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6631176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3869
• LogD (pH = 7.4): -0.09251636
• Log P: 3.1137953
• 摩尔折射率: 96.4222 cm^3
• 极化性: 36.23212 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: 2.06
• LOG S: -3.04
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6