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

• ChemBase编号: 324720
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)C1CC1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)C1CC1
• InChI: InChI=1S/C12H15N5O2S/c1-7-5-9(16(2)15-7)17-11(8-3-4-8)13-14-12(17)20-6-10(18)19/h5,8H,3-4,6H2,1-2H3,(H,18,19)
• InChIKey: CXOOGHIXFOTAMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3886685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.074696
• LogD (pH = 7.4): -2.5285485
• Log P: 0.078193046
• 摩尔折射率: 97.2751 cm^3
• 极化性: 28.269495 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.15
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5