2-[5-(1-ethyl-1H-pyrazol-3-yl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 637338
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(nc(c2c[nH]c3c2cccc3)nn1CC(=O)O)c1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)c1nc(nn1CC(=O)O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H16N6O2/c1-2-22-8-7-14(20-22)17-19-16(21-23(17)10-15(24)25)12-9-18-13-6-4-3-5-11(12)13/h3-9,18H,2,10H2,1H3,(H,24,25)
• InChIKey: HLNGTZYUYHNSGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethyl-1H-pyrazol-3-yl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(1-ethylpyrazol-3-yl)-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(1-ethyl-1H-pyrazol-3-yl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.216001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5013552
• LogD (pH = 7.4): -0.23544537
• Log P: 2.8053582
• 摩尔折射率: 135.0993 cm^3
• 极化性: 36.62534 Å^3
• 极化表面积: 101.62 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: 2
• Log P: 1.86
• LOG S: -2.85
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5