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

• ChemBase编号: 771254
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CC(=O)Nc1cc(ccc1OC)OC)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CC(=O)NCCc1c(C)[nH]nc1C)OC
• InChI: InChI=1S/C18H24N4O4/c1-11-14(12(2)22-21-11)7-8-19-17(23)10-18(24)20-15-9-13(25-3)5-6-16(15)26-4/h5-6,9H,7-8,10H2,1-4H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: MRWIERQYHWKNCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.946217
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.849432
• LogD (pH = 7.4): 0.8527707
• Log P: 0.85282534
• 摩尔折射率: 99.7066 cm^3
• 极化性: 36.949055 Å^3
• 极化表面积: 105.34 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: 5
• 质子供体: 3
• Log P: 0.12
• LOG S: -3.25
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 8