3-(3-hydroxy-3-methylbutyl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}benzamide

• ChemBase编号: 400424
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(nccc1)Cc1c(CNC(=O)c2cc(CCC(O)(C)C)ccc2)cccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H27N3O2/c1-23(2,28)12-11-18-7-5-10-19(15-18)22(27)24-16-20-8-3-4-9-21(20)17-26-14-6-13-25-26/h3-10,13-15,28H,11-12,16-17H2,1-2H3,(H,24,27)
• InChIKey: LBSRXRDIXAZIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.863522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.587277
• LogD (pH = 7.4): 3.5873988
• Log P: 3.5874002
• 摩尔折射率: 123.3906 cm^3
• 极化性: 42.505016 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.55
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8