7-(3-methoxyphenyl)-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: 706079
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c2nc3c([nH]2)CC(c2cc(OC)ccc2)CNC3=O)n2c(nn1)CCC2
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nnc2n1CCC2
• InChI: InChI=1S/C19H20N6O2/c1-27-13-5-2-4-11(8-13)12-9-14-16(19(26)20-10-12)22-17(21-14)18-24-23-15-6-3-7-25(15)18/h2,4-5,8,12H,3,6-7,9-10H2,1H3,(H,20,26)(H,21,22)
• InChIKey: PDYOYEOOJRJWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.7418456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7992302
• LogD (pH = 7.4): 0.6623952
• Log P: 0.80173606
• 摩尔折射率: 122.0585 cm^3
• 极化性: 37.02848 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -4.45
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 3