7,7-dimethyl-2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 849712
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(c2nc3c([nH]2)CC(CNC3=O)(C)C)n2c(nn1)CCC2
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nnc2n1CCC2)(C)C
• InChI: InChI=1S/C14H18N6O/c1-14(2)6-8-10(13(21)15-7-14)17-11(16-8)12-19-18-9-4-3-5-20(9)12/h3-7H2,1-2H3,(H,15,21)(H,16,17)
• InChIKey: MMEVNIWTOQBEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-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: 7.1568527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19510043
• LogD (pH = 7.4): -0.15140606
• Log P: 0.2036042
• 摩尔折射率: 99.8984 cm^3
• 极化性: 28.694542 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -2.74
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 1