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: 758929
• 分子式: C12H14N6O
• 平均质量: 258.27916
• 单一同位素质量: 258.1229091
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)n2c(nn1)CCC2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nnc2n1CCC2
• InChI: InChI=1S/C12H14N6O/c19-12-9-7(3-1-5-13-12)14-10(15-9)11-17-16-8-4-2-6-18(8)11/h1-6H2,(H,13,19)(H,14,15)
• InChIKey: URZXZAJWYAWSND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}-1H,5H,6H,7H,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)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.1687202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5476527
• LogD (pH = 7.4): -0.8889371
• Log P: -0.53936946
• 摩尔折射率: 91.0287 cm^3
• 极化性: 25.038363 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: -0.87
• LOG S: -2.21
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 1