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

• ChemBase编号: 438216
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccc(cc1)n1cncn1)(C)C
• InChI: InChI=1S/C17H18N6O/c1-17(2)7-13-14(16(24)19-8-17)22-15(21-13)11-3-5-12(6-4-11)23-10-18-9-20-23/h3-6,9-10H,7-8H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: PHRVOQOFCZMEHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.991805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.728937
• LogD (pH = 7.4): 1.720901
• Log P: 1.7305361
• 摩尔折射率: 102.0651 cm^3
• 极化性: 34.91564 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.67
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2