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

• ChemBase编号: 486199
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H25N3O2/c1-12-16(13(2)21-20-12)11-19-17(22)15-7-5-6-14(10-15)8-9-18(3,4)23/h5-7,10,23H,8-9,11H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: VIHFZFKTPIYZND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.602582
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0673552
• LogD (pH = 7.4): 2.0701468
• Log P: 2.0701826
• 摩尔折射率: 93.3032 cm^3
• 极化性: 34.673332 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.48
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6