2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 410489
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(nc2c([nH]1)CCCNC2=O)c1c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H17N5O/c1-3-18-8(2)9(7-15-18)12-16-10-5-4-6-14-13(19)11(10)17-12/h7H,3-6H2,1-2H3,(H,14,19)(H,16,17)
• InChIKey: IUFDZJJRAFHVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-ethyl-5-methylpyrazol-4-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.398106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.57150257
• LogD (pH = 7.4): 0.536234
• Log P: 0.5724929
• 摩尔折射率: 94.4613 cm^3
• 极化性: 27.23816 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.66
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2