4-methyl-2-{2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 697973
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1nc(c(s1)C(=O)O)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-4-5-10-8-11(19(3)18-10)14(20)16-7-6-12-17-9(2)13(23-12)15(21)22/h8H,4-7H2,1-3H3,(H,16,20)(H,21,22)
• InChIKey: IRFGIQODZGOVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-{2-[(2-methyl-5-propylpyrazol-3-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(2-{[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0700858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1387992
• LogD (pH = 7.4): -2.1828346
• Log P: 1.0151142
• 摩尔折射率: 98.1126 cm^3
• 极化性: 32.472237 Å^3
• 极化表面积: 97.11 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: 2
• Log P: 1.46
• LOG S: -2.9
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7