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

• ChemBase编号: 417073
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(cn(nc1)CC)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-22-14-16(12-20-22)13-21(4)18(23)17-8-6-7-15(11-17)9-10-19(2,3)24/h6-8,11-12,14,24H,5,9-10,13H2,1-4H3
• InChIKey: LKYNTJZYKCSBFV-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.4433358
• LogD (pH = 7.4): 2.4434102
• Log P: 2.443411
• 摩尔折射率: 108.4233 cm^3
• 极化性: 36.591732 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: 1.05
• LOG S: -2.5
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7