2-[5-(1H-indazol-1-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 739010
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)Cn1ncc2c1cccc2
• Canonical SMILES: CSCCc1nn(c(n1)Cn1ncc2c1cccc2)CC(=O)O
• InChI: InChI=1S/C15H17N5O2S/c1-23-7-6-13-17-14(20(18-13)10-15(21)22)9-19-12-5-3-2-4-11(12)8-16-19/h2-5,8H,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: PGXXLIMSCIIOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-indazol-1-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(indazol-1-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(1H-indazol-1-ylmethyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6868064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19017126
• LogD (pH = 7.4): -1.3376633
• Log P: 1.8966163
• 摩尔折射率: 111.0964 cm^3
• 极化性: 34.626377 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: 1.92
• LOG S: -2.86
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7