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

• ChemBase编号: 619655
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(c2n(nc(n2)C)CC(=O)O)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1c1nc(nn1CC(=O)O)C)C(C)C
• InChI: InChI=1S/C13H19N5O2/c1-5-17-11(6-10(16-17)8(2)3)13-14-9(4)15-18(13)7-12(19)20/h6,8H,5,7H2,1-4H3,(H,19,20)
• InChIKey: SNRLPBQHEGFGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: [5-(2-ethyl-5-isopropylpyrazol-3-yl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8672075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.069491886
• LogD (pH = 7.4): -1.5477568
• Log P: 1.612919
• 摩尔折射率: 107.2685 cm^3
• 极化性: 28.37369 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.76
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5