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

• ChemBase编号: 720567
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(c(nc(s1)CCNC(=O)c1cc(n2nccc2)ccc1)C)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C17H16N4O3S/c1-11-15(17(23)24)25-14(20-11)6-8-18-16(22)12-4-2-5-13(10-12)21-9-3-7-19-21/h2-5,7,9-10H,6,8H2,1H3,(H,18,22)(H,23,24)
• InChIKey: JXGAAYGUBNAPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0604186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67726976
• LogD (pH = 7.4): -1.7213498
• Log P: 1.54929
• 摩尔折射率: 93.874 cm^3
• 极化性: 35.454082 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.58
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6