3-(2-hydroxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 568194
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCSc1nccn1C
• InChI: InChI=1S/C16H17N5O2S/c1-21-8-6-18-16(21)24-9-7-17-15(23)13-10-12(19-20-13)11-4-2-3-5-14(11)22/h2-6,8,10,22H,7,9H2,1H3,(H,17,23)(H,19,20)
• InChIKey: IMXIZCMCVZCIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816427
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7831097
• LogD (pH = 7.4): 1.9418987
• Log P: 1.9609663
• 摩尔折射率: 94.719 cm^3
• 极化性: 36.4538 Å^3
• 极化表面积: 95.83 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: 4
• 质子供体: 3
• Log P: 0.47
• LOG S: -1.52
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6