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

• ChemBase编号: 658292
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(cn(nc1)C(C)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N(CCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C15H23N5O/c1-10(2)20-9-13(8-16-20)15(21)19(5)7-6-14-11(3)17-18-12(14)4/h8-10H,6-7H2,1-5H3,(H,17,18)
• InChIKey: KEMBCNQTNIBFDP-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-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-isopropyl-N-methylpyrazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-isopropyl-N-methyl-1H-pyrazole-4-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): 1.1173263
• LogD (pH = 7.4): 1.1206881
• Log P: 1.1207311
• 摩尔折射率: 95.7968 cm^3
• 极化性: 30.880835 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5