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

• ChemBase编号: 601029
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-20(2,25)11-10-16-7-5-9-18(13-16)19(24)22(3)12-6-8-17-14-21-23(4)15-17/h5,7,9,13-15,25H,6,8,10-12H2,1-4H3
• InChIKey: KLOLQBNMVYACGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]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): 2.8197289
• LogD (pH = 7.4): 2.8198318
• Log P: 2.819833
• 摩尔折射率: 113.0307 cm^3
• 极化性: 38.435307 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8