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

• ChemBase编号: 773456
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cccc(c1)c1nnn[nH]1)(C)C
• InChI: InChI=1S/C16H17N7O/c1-16(2)7-11-12(15(24)17-8-16)19-13(18-11)9-4-3-5-10(6-9)14-20-22-23-21-14/h3-6H,7-8H2,1-2H3,(H,17,24)(H,18,19)(H,20,21,22,23)
• InChIKey: KIHRGXMPIROTTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.282301
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.51341283
• LogD (pH = 7.4): -1.9619429E-4
• Log P: 1.4117451
• 摩尔折射率: 111.8915 cm^3
• 极化性: 34.069622 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.06
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 2