N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 485092
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cn(nc1)C)CN(C(=O)CC(=O)Nc1c(C)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CC(=O)Nc1ccccc1C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24N4O3/c1-14-6-4-5-7-16(14)20-17(23)10-18(24)22(8-9-25-3)13-15-11-19-21(2)12-15/h4-7,11-12H,8-10,13H2,1-3H3,(H,20,23)
• InChIKey: KEFIRSKFHQYITP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-(2-methoxyethyl)-N'-(2-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]propanediamide
• 别名: N-(2-methoxyethyl)-N'-(2-methylphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.120269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3622929
• LogD (pH = 7.4): 1.3623713
• Log P: 1.3623732
• 摩尔折射率: 108.4814 cm^3
• 极化性: 36.261395 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.68
• LOG S: -2.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8