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

• ChemBase编号: 863315
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2nc3c([nH]2)CC(CNC3=O)(C)C)nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H21N5O/c1-4-23-13-8-6-5-7-11(13)14(22-23)16-20-12-9-18(2,3)10-19-17(24)15(12)21-16/h5-8H,4,9-10H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: LMJPOYZVOSZNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-indazol-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-ethylindazol-3-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-ethyl-1H-indazol-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: 7.429438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5161188
• LogD (pH = 7.4): 2.281154
• Log P: 2.5206335
• 摩尔折射率: 114.137 cm^3
• 极化性: 36.66319 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: 3.33
• LOG S: -4.4
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2