N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-N'-(2-ethoxyphenyl)propanediamide

• ChemBase编号: 508178
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CC(=O)Nc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H26N4O3/c1-5-26-17-9-7-6-8-16(17)21-19(25)11-18(24)20-14(3)12-23-15(4)10-13(2)22-23/h6-10,14H,5,11-12H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: IAXSTZHYCJGRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-N'-(2-ethoxyphenyl)propanediamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-N'-(2-ethoxyphenyl)propanediamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N'-(2-ethoxyphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.163526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6931802
• LogD (pH = 7.4): 1.6960976
• Log P: 1.6961422
• 摩尔折射率: 112.3482 cm^3
• 极化性: 38.084328 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.22
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8