2-(4-cyclohexyl-4H-1,2,4-triazol-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 566456
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c2nc3c([nH]2)CC(CNC3=O)(C)C)n(cnn1)C1CCCCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nncn1C1CCCCC1)(C)C
• InChI: InChI=1S/C17H24N6O/c1-17(2)8-12-13(16(24)18-9-17)21-14(20-12)15-22-19-10-23(15)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,18,24)(H,20,21)
• InChIKey: YYJWUHUBGZZVBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.041003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6419272
• LogD (pH = 7.4): 1.2434251
• Log P: 1.652807
• 摩尔折射率: 113.5766 cm^3
• 极化性: 34.26956 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.23
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2