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

• ChemBase编号: 652250
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1(nc(cc1C)C)CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-15-14-16(2)23(21-15)13-12-22(5)19(24)18-8-6-17(7-9-18)10-11-20(3,4)25/h6-9,14,25H,10-13H2,1-5H3
• InChIKey: GIDHPGKKPNGTHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4918034
• LogD (pH = 7.4): 2.4947448
• Log P: 2.4947824
• 摩尔折射率: 112.8923 cm^3
• 极化性: 38.357994 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.97
• LOG S: -3.39
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7