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

• ChemBase编号: 632488
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(c(nc(s1)CCNC(=O)c1[nH]nc(c1)CCC)C)C(=O)O
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C14H18N4O3S/c1-3-4-9-7-10(18-17-9)13(19)15-6-5-11-16-8(2)12(22-11)14(20)21/h7H,3-6H2,1-2H3,(H,15,19)(H,17,18)(H,20,21)
• InChIKey: UPHAYGWQCLFIQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0791352
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2624428
• LogD (pH = 7.4): -2.3081892
• Log P: 0.84142107
• 摩尔折射率: 82.8966 cm^3
• 极化性: 30.724604 Å^3
• 极化表面积: 107.97 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: 3
• Log P: 1.28
• LOG S: -2.64
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 7