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

• ChemBase编号: 639589
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12c([nH]c(n1)Cn1nc(c(c1C)C)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cn1nc(c(c1C)C)C)(C)C
• InChI: InChI=1S/C16H23N5O/c1-9-10(2)20-21(11(9)3)7-13-18-12-6-16(4,5)8-17-15(22)14(12)19-13/h6-8H2,1-5H3,(H,17,22)(H,18,19)
• InChIKey: DEDXWCLSKXUHAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[(trimethyl-1H-pyrazol-1-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[(trimethylpyrazol-1-yl)methyl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.232749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3715788
• LogD (pH = 7.4): 1.370706
• Log P: 1.3763195
• 摩尔折射率: 97.0531 cm^3
• 极化性: 31.928661 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: 1.4
• LOG S: -2.59
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2