N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 864942
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H31N3O2/c1-6-12-24-16(3)19(15(2)23-24)14-22-20(25)18-9-7-8-17(13-18)10-11-21(4,5)26/h7-9,13,26H,6,10-12,14H2,1-5H3,(H,22,25)
• InChIKey: WQJTZYFJYPEOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.79473
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.071255
• LogD (pH = 7.4): 3.0731645
• Log P: 3.073189
• 摩尔折射率: 117.7918 cm^3
• 极化性: 40.115883 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8