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

• ChemBase编号: 508003
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: n1(c(c2c(nn(c2)CC)C)nnc1SCC(=O)O)c1n(nc(c1)C)C
• Canonical SMILES: CCn1nc(c(c1)c1nnc(n1c1cc(nn1C)C)SCC(=O)O)C
• InChI: InChI=1S/C15H19N7O2S/c1-5-21-7-11(10(3)19-21)14-16-17-15(25-8-13(23)24)22(14)12-6-9(2)18-20(12)4/h6-7H,5,8H2,1-4H3,(H,23,24)
• InChIKey: DWYBPSZUYMDKLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3858972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0379705
• LogD (pH = 7.4): -2.491255
• Log P: 0.12451937
• 摩尔折射率: 138.7803 cm^3
• 极化性: 35.973114 Å^3
• 极化表面积: 103.65 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.83
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6