2-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 725374
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(c2c(n(nc2)CCC)C)n(nc(n1)Cc1sccc1)CC(=O)O
• Canonical SMILES: CCCn1ncc(c1C)c1nc(nn1CC(=O)O)Cc1cccs1
• InChI: InChI=1S/C16H19N5O2S/c1-3-6-20-11(2)13(9-17-20)16-18-14(8-12-5-4-7-24-12)19-21(16)10-15(22)23/h4-5,7,9H,3,6,8,10H2,1-2H3,(H,22,23)
• InChIKey: CPXWQKMFEMDWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(5-methyl-1-propylpyrazol-4-yl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.2108793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.511613
• LogD (pH = 7.4): -0.22339344
• Log P: 2.8226554
• 摩尔折射率: 124.8836 cm^3
• 极化性: 34.79651 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: 2.82
• LOG S: -3.73
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7