N,3-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 764938
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(C(=O)N(CCc2cn(nc2)C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(CCc1cnn(c1)C)C)C
• InChI: InChI=1S/C15H23N5O/c1-5-7-20-11-14(12(2)17-20)15(21)18(3)8-6-13-9-16-19(4)10-13/h9-11H,5-8H2,1-4H3
• InChIKey: UJEAABXVPRZEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: N,3-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1505572
• LogD (pH = 7.4): 1.1507902
• Log P: 1.1507932
• 摩尔折射率: 105.9683 cm^3
• 极化性: 30.879326 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.47
• LOG S: -1.71
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6