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

• ChemBase编号: 783857
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: c1(c(nc(s1)CCNC(=O)c1cc(n[nH]1)c1ccc(cc1)O)C)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C17H16N4O4S/c1-9-15(17(24)25)26-14(19-9)6-7-18-16(23)13-8-12(20-21-13)10-2-4-11(22)5-3-10/h2-5,8,22H,6-7H2,1H3,(H,18,23)(H,20,21)(H,24,25)
• InChIKey: UFZBSBLIBLRFSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0507379
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.8094519
• LogD (pH = 7.4): -1.8610386
• Log P: 1.5028307
• 摩尔折射率: 95.8223 cm^3
• 极化性: 36.754143 Å^3
• 极化表面积: 128.2 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: 6
• 质子供体: 4
• Log P: 0.89
• LOG S: -2.1
• 极化表面积: 128.2 Å^2
• 可自由旋转的化学键: 6