N-[1-(cyclohex-1-en-1-yl)ethyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 599801
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C15H20N4O/c1-11(12-6-4-3-5-7-12)17-14(20)13-10-16-19-9-8-18(2)15(13)19/h6,8-11H,3-5,7H2,1-2H3,(H,17,20)
• InChIKey: VRRSDGJYVFEICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.371317
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3628905
• LogD (pH = 7.4): 2.3628902
• Log P: 2.3628907
• 摩尔折射率: 89.5632 cm^3
• 极化性: 29.351458 Å^3
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.35
• 极化表面积: 51.33 Å^2
• 可自由旋转的化学键: 3