N'1-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'1-methylcyclopropane-1,1-dicarboxamide

• ChemBase编号: 772605
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C1(C(=O)N(C(c2c([nH]nc2C)C)C)C)(CC1)C(=O)N
• Canonical SMILES: CN(C(=O)C1(CC1)C(=O)N)C(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C13H20N4O2/c1-7-10(8(2)16-15-7)9(3)17(4)12(19)13(5-6-13)11(14)18/h9H,5-6H2,1-4H3,(H2,14,18)(H,15,16)
• InChIKey: YVFBZXAXCDSFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'1-methylcyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'1-methylcyclopropane-1,1-dicarboxamide
• 别名: N~1~-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N~1~-methylcyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.955588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.088921994
• LogD (pH = 7.4): -0.08624629
• Log P: -0.08621206
• 摩尔折射率: 72.1589 cm^3
• 极化性: 27.119238 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.02
• LOG S: -1.57
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4