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

• ChemBase编号: 323138
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-6-23-15(3)18(14(2)22-23)13-21-19(24)17-9-7-8-16(12-17)10-11-20(4,5)25/h7-9,12,25H,6,10-11,13H2,1-5H3,(H,21,24)
• InChIKey: OLFJOQPHOLBUBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5487216
• LogD (pH = 7.4): 2.550642
• Log P: 2.5506666
• 摩尔折射率: 113.2678 cm^3
• 极化性: 38.27439 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 2.7
• LOG S: -4.01
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7