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

• ChemBase编号: 719361
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c12nc(c3n[nH]c(c3)C(C)(C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1n[nH]c(c1)C(C)(C)C)(C)C
• InChI: InChI=1S/C16H23N5O/c1-15(2,3)11-6-9(20-21-11)13-18-10-7-16(4,5)8-17-14(22)12(10)19-13/h6H,7-8H2,1-5H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: SYJCOBSDMMUWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-tert-butyl-1H-pyrazol-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5-tert-butyl-1H-pyrazol-3-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-tert-butyl-1H-pyrazol-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: 7.568154
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4829867
• LogD (pH = 7.4): 2.295994
• Log P: 2.4863288
• 摩尔折射率: 96.3881 cm^3
• 极化性: 32.83512 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.99
• LOG S: -3.95
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2