7-(3-methoxyphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 694220
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12nc(c3nc([nH]n3)C)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1n[nH]c(n1)C
• InChI: InChI=1S/C17H18N6O2/c1-9-19-16(23-22-9)15-20-13-7-11(8-18-17(24)14(13)21-15)10-4-3-5-12(6-10)25-2/h3-6,11H,7-8H2,1-2H3,(H,18,24)(H,20,21)(H,19,22,23)
• InChIKey: YOUSPLSDGILJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methoxyphenyl)-2-(5-methyl-1H-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-(5-methyl-1H-1,2,4-triazol-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(3-methoxyphenyl)-2-(5-methyl-1H-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: 6.934842
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3500085
• LogD (pH = 7.4): 0.91824293
• Log P: 1.363525
• 摩尔折射率: 114.2665 cm^3
• 极化性: 34.156624 Å^3
• 极化表面积: 108.58 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: 3
• Log P: 0.89
• LOG S: -3.47
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 3