N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 472538
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H21N3O2S/c1-26-18-8-2-15(3-9-18)14-23(12-13-24)20(25)17-6-4-16(5-7-17)19-10-11-21-22-19/h2-11,24H,12-14H2,1H3,(H,21,22)
• InChIKey: BNHVBZIXATUTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.697012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2709377
• LogD (pH = 7.4): 3.2710843
• Log P: 3.2710862
• 摩尔折射率: 107.0452 cm^3
• 极化性: 41.54498 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7