N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-(3-ethylphenyl)butanediamide

• ChemBase编号: 563831
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)CCC(=O)Nc1cccc(c1)CC)C
• InChI: InChI=1S/C21H30N4O2/c1-5-12-25-16(4)19(15(3)24-25)14-22-20(26)10-11-21(27)23-18-9-7-8-17(6-2)13-18/h7-9,13H,5-6,10-12,14H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: ZPGXJIYBZVLGDZ-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]-N'-(3-ethylphenyl)butanediamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-N'-(3-ethylphenyl)succinamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-(3-ethylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.1617365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7712033
• LogD (pH = 7.4): 2.773113
• Log P: 2.7731376
• 摩尔折射率: 120.7052 cm^3
• 极化性: 40.91347 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.49
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9