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

• ChemBase编号: 348826
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c12nc([nH]c1CCCNC2=O)CCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H17N5O/c1-18-8-9(7-15-18)4-5-11-16-10-3-2-6-14-13(19)12(10)17-11/h7-8H,2-6H2,1H3,(H,14,19)(H,16,17)
• InChIKey: GHPXJTUUAUQNDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.956403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38096932
• LogD (pH = 7.4): 0.39211246
• Log P: 0.39332658
• 摩尔折射率: 83.225 cm^3
• 极化性: 26.503714 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.29
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3