N-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 680296
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H21N3O3S/c1-27-15-8-6-14(7-9-15)13-23(10-11-24)20(26)18-12-17(21-22-18)16-4-2-3-5-19(16)25/h2-9,12,24-25H,10-11,13H2,1H3,(H,21,22)
• InChIKey: RKWKJTHVVUEBPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(2-hydroxyphenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-N-[4-(methylthio)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.800694
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8872986
• LogD (pH = 7.4): 2.870762
• Log P: 2.887522
• 摩尔折射率: 108.9036 cm^3
• 极化性: 42.15106 Å^3
• 极化表面积: 89.45 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: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.25
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 7