N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(2-ethoxyphenyl)propanediamide

• ChemBase编号: 484979
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CC(=O)Nc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCc1c(C)[nH]nc1C
• InChI: InChI=1S/C18H24N4O3/c1-4-25-16-8-6-5-7-15(16)20-18(24)11-17(23)19-10-9-14-12(2)21-22-13(14)3/h5-8H,4,9-11H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: MWLOLGIQKUMYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(2-ethoxyphenyl)propanediamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(2-ethoxyphenyl)propanediamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(2-ethoxyphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.164381
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3639113
• LogD (pH = 7.4): 1.3672546
• Log P: 1.3673046
• 摩尔折射率: 97.992 cm^3
• 极化性: 36.246334 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 0.63
• LOG S: -2.25
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 8