4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-phenyl-1H-1,2,3-triazole

• ChemBase编号: 594027
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H16N6O/c23-16(20-7-4-8-21-12-17-9-14(21)10-20)15-11-22(19-18-15)13-5-2-1-3-6-13/h1-3,5-6,9,11-12H,4,7-8,10H2
• InChIKey: WZONPACXVKSAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1-phenyl-1,2,3-triazole
• 别名: 8-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5250505
• LogD (pH = 7.4): 0.9676791
• Log P: 1.0001463
• 摩尔折射率: 86.5145 cm^3
• 极化性: 32.418636 Å^3
• 极化表面积: 68.84 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: 0
• Log P: -0.43
• LOG S: -2.39
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 2