N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 473405
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N(CCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C17H27N5O/c1-11(2)9-14-10-16(22(6)20-14)17(23)21(5)8-7-15-12(3)18-19-13(15)4/h10-11H,7-9H2,1-6H3,(H,18,19)
• InChIKey: SGFPUKDPJPIFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-isobutyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.827365
• LogD (pH = 7.4): 1.8307991
• Log P: 1.830843
• 摩尔折射率: 104.8749 cm^3
• 极化性: 34.478905 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.27
• LOG S: -2.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6