4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 549548
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1n(cc(c1)CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-19(2,24)11-9-15-5-7-17(8-6-15)18(23)21(3)12-10-16-13-20-22(4)14-16/h5-8,13-14,24H,9-12H2,1-4H3
• InChIKey: QWOSDYWNAZDQAZ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.3751624
• LogD (pH = 7.4): 2.3752632
• Log P: 2.3752644
• 摩尔折射率: 108.4297 cm^3
• 极化性: 36.593693 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: 0.93
• LOG S: -2.4
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7