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

• ChemBase编号: 704907
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-13(18-14(2)22-23(6)15(18)3)21-19(24)17-9-7-8-16(12-17)10-11-20(4,5)25/h7-9,12-13,25H,10-11H2,1-6H3,(H,21,24)
• InChIKey: TZGOUBZCMIOJJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.863938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6084363
• LogD (pH = 7.4): 2.6104085
• Log P: 2.6104336
• 摩尔折射率: 112.938 cm^3
• 极化性: 38.274147 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: 2.52
• LOG S: -3.86
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6