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

• ChemBase编号: 428979
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H14N4O2S/c1-18-12(16-17-14(18)21-8-13(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,15H,6,8H2,1H3,(H,19,20)
• InChIKey: VIOUGNXUALTKQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7503371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.113015406
• LogD (pH = 7.4): -1.6381996
• Log P: 1.5257148
• 摩尔折射率: 82.8392 cm^3
• 极化性: 31.84835 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.53
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5