N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 822890
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(c2nn(CC(=O)Nc3n(nc(c3)C)C)cc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1ccn(n1)CC(=O)Nc1cc(nn1C)C)C
• InChI: InChI=1S/C17H23N7O/c1-5-7-23-10-14(13(3)20-23)15-6-8-24(21-15)11-17(25)18-16-9-12(2)19-22(16)4/h6,8-10H,5,7,11H2,1-4H3,(H,18,25)
• InChIKey: JZLOKAPVJRDPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[3-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-[3-(3-methyl-1-propylpyrazol-4-yl)pyrazol-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-(3'-methyl-1'-propyl-1H,1'H-3,4'-bipyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.067152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4325432
• LogD (pH = 7.4): 1.433535
• Log P: 1.4335486
• 摩尔折射率: 129.6032 cm^3
• 极化性: 36.91462 Å^3
• 极化表面积: 82.56 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.86
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 6