N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 675787
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-18(15(2)22-21-14)10-12-23(5)19(24)17-8-6-7-16(13-17)9-11-20(3,4)25/h6-8,13,25H,9-12H2,1-5H3,(H,21,22)
• InChIKey: RBJILCYYRSRMHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5791268
• LogD (pH = 7.4): 2.5824769
• Log P: 2.5825198
• 摩尔折射率: 102.9549 cm^3
• 极化性: 38.356743 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7