3-(3-hydroxy-3-methylbutyl)-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 854334
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1(nc(c(c1C)C)C)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-14-15(2)22-23(16(14)3)12-11-21-19(24)18-8-6-7-17(13-18)9-10-20(4,5)25/h6-8,13,25H,9-12H2,1-5H3,(H,21,24)
• InChIKey: DCARXFOYNXXRKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.873506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.781876
• LogD (pH = 7.4): 2.7844944
• Log P: 2.7845278
• 摩尔折射率: 113.0368 cm^3
• 极化性: 38.280586 Å^3
• 极化表面积: 67.15 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: 2.86
• LOG S: -4.15
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7