3-(3-hydroxy-3-methylbutyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}benzamide

• ChemBase编号: 406311
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(c(c[nH]n1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)c1sccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C20H23N3O2S/c1-20(2,25)9-8-14-5-3-6-15(11-14)19(24)21-12-16-13-22-23-18(16)17-7-4-10-26-17/h3-7,10-11,13,25H,8-9,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: KQTVUMUPQAHEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.84033
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5494506
• LogD (pH = 7.4): 3.5494742
• Log P: 3.5494747
• 摩尔折射率: 105.2161 cm^3
• 极化性: 40.7642 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 3.14
• LOG S: -4.58
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7