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

• ChemBase编号: 545162
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1(nccc1)c1ccc(CN(C(=O)c2ccc(SCCO)cc2)C)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H21N3O2S/c1-22(20(25)17-5-9-19(10-6-17)26-14-13-24)15-16-3-7-18(8-4-16)23-12-2-11-21-23/h2-12,24H,13-15H2,1H3
• InChIKey: OLZVFSOKEYGPEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7599022
• LogD (pH = 7.4): 2.7599587
• Log P: 2.7599595
• 摩尔折射率: 107.1585 cm^3
• 极化性: 40.858364 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.15
• LOG S: -3.71
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7