3-(4-hydroxyphenyl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 538387
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(c2ccc(cc2)O)ccc1)C(C)C
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H27N3O2/c1-15(2)26(14-22-16(3)24-25(5)17(22)4)23(28)20-8-6-7-19(13-20)18-9-11-21(27)12-10-18/h6-13,15,27H,14H2,1-5H3
• InChIKey: FOEHWVFHKHUQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 4'-hydroxy-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.869456
• LogD (pH = 7.4): 3.8700314
• Log P: 3.871546
• 摩尔折射率: 124.4715 cm^3
• 极化性: 43.77611 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.37
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5