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

• ChemBase编号: 467974
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)nn(c2c1cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(nn2C)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H17N5O/c1-9-5-6-12-10(8-9)13(20-21(12)2)15-18-11-4-3-7-17-16(22)14(11)19-15/h5-6,8H,3-4,7H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: KYYAJTWAQDKZEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.484686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9302826
• LogD (pH = 7.4): 1.7152432
• Log P: 1.9342732
• 摩尔折射率: 105.5599 cm^3
• 极化性: 32.894947 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1