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

• ChemBase编号: 701901
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(c(nc(s1)CCNC(=O)c1c(n(nc1)CCC)C)C)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C15H20N4O3S/c1-4-7-19-10(3)11(8-17-19)14(20)16-6-5-12-18-9(2)13(23-12)15(21)22/h8H,4-7H2,1-3H3,(H,16,20)(H,21,22)
• InChIKey: SRQQFMJVAZMSDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.056873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.256332
• LogD (pH = 7.4): -2.300418
• Log P: 0.9999545
• 摩尔折射率: 98.838 cm^3
• 极化性: 32.47262 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: 2.08
• LOG S: -3.43
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7