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

• ChemBase编号: 439898
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(cn(nc1)C)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(16-11-19-21(4)12-16)20-17(22)15-7-5-6-14(10-15)8-9-18(2,3)23/h5-7,10-13,23H,8-9H2,1-4H3,(H,20,22)
• InChIKey: ARDZCVVKFPPSBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.858436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2794254
• LogD (pH = 7.4): 2.2795012
• Log P: 2.2795022
• 摩尔折射率: 103.1968 cm^3
• 极化性: 34.750824 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: 1.6
• LOG S: -2.87
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6