N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-ethoxyphenyl)-N-methylpropanediamide

• ChemBase编号: 526823
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1([nH]nc(c1)CN(C(=O)CC(=O)Nc1c(OCC)cccc1)C)C1CC1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-26-17-7-5-4-6-15(17)20-18(24)11-19(25)23(2)12-14-10-16(22-21-14)13-8-9-13/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: FWWSGMUDHVWBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-ethoxyphenyl)-N-methylpropanediamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-ethoxyphenyl)-N-methylpropanediamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-(2-ethoxyphenyl)-N-methylmalonamide

理论计算性质

JChem

• Acid pKa: 12.153591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6760691
• LogD (pH = 7.4): 1.6761817
• Log P: 1.6761905
• 摩尔折射率: 100.2134 cm^3
• 极化性: 37.438 Å^3
• 极化表面积: 87.32 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: 1.17
• LOG S: -2.8
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8