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

• ChemBase编号: 392440
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C)C)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-18(15(2)23(6)21-14)13-22(5)19(24)17-9-7-8-16(12-17)10-11-20(3,4)25/h7-9,12,25H,10-11,13H2,1-6H3
• InChIKey: JLSCQUUOKDGSOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.415463
• LogD (pH = 7.4): 2.4175086
• Log P: 2.4175346
• 摩尔折射率: 113.4159 cm^3
• 极化性: 38.274307 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.44
• LOG S: -2.93
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6