4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3-phenylbutyl)benzamide

• ChemBase编号: 371529
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCC(c2ccccc2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCC(c1ccccc1)C
• InChI: InChI=1S/C23H27N3O/c1-17(21-7-5-4-6-8-21)13-14-24-23(27)22-11-9-20(10-12-22)16-26-19(3)15-18(2)25-26/h4-12,15,17H,13-14,16H2,1-3H3,(H,24,27)
• InChIKey: JQGHUQAJQWOECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3-phenylbutyl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-phenylbutyl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3-phenylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.061185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.272781
• LogD (pH = 7.4): 4.275514
• Log P: 4.275549
• 摩尔折射率: 121.8075 cm^3
• 极化性: 41.82102 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.52
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7