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

• ChemBase编号: 457633
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)CC(=O)Nc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4O3/c1-4-26-17-10-6-5-9-16(17)21-19(25)12-18(24)20-11-7-8-15-13(2)22-23-14(15)3/h5-6,9-10H,4,7-8,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: BDRSMWKJWAOXLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.164525
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8084282
• LogD (pH = 7.4): 1.8118225
• Log P: 1.8118732
• 摩尔折射率: 102.593 cm^3
• 极化性: 38.083214 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.67
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 9