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

• ChemBase编号: 320734
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c([nH]c(n1)CCn1nnc3c1cccc3)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CCn1nnc2c1cccc2)(C)C
• InChI: InChI=1S/C17H20N6O/c1-17(2)9-12-15(16(24)18-10-17)20-14(19-12)7-8-23-13-6-4-3-5-11(13)21-22-23/h3-6H,7-10H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: BFRZKVBDGOWRSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.779812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7844682
• LogD (pH = 7.4): 1.7911403
• Log P: 1.7928317
• 摩尔折射率: 101.2828 cm^3
• 极化性: 35.02118 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.93
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3