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

• ChemBase编号: 552913
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(c(cc(n1)C)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13-11-16(21(4)20-13)12-19-17(22)15-7-5-14(6-8-15)9-10-18(2,3)23/h5-8,11,23H,9-10,12H2,1-4H3,(H,19,22)
• InChIKey: KWPRGMXHTJSINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.971638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9134505
• LogD (pH = 7.4): 1.9142877
• Log P: 1.9142984
• 摩尔折射率: 103.247 cm^3
• 极化性: 34.672005 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.71
• LOG S: -2.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6