2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase编号: 515479
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1n(cnn1)C(C)C
• Canonical SMILES: O=c1c2cccc3c2c(n1Cc1nncn1C(C)C)ccc3
• InChI: InChI=1S/C17H16N4O/c1-11(2)21-10-18-19-15(21)9-20-14-8-4-6-12-5-3-7-13(16(12)14)17(20)22/h3-8,10-11H,9H2,1-2H3
• InChIKey: ASDPCYNYLCGNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC传统名: 2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]benzo[cd]indol-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6610931
• LogD (pH = 7.4): 1.6612031
• Log P: 1.6612046
• 摩尔折射率: 86.2743 cm^3
• 极化性: 32.93884 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3