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

• ChemBase编号: 682543
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)CCn1c(nnc1)C
• Canonical SMILES: O=c1c2cccc3c2c(n1CCn1cnnc1C)ccc3
• InChI: InChI=1S/C16H14N4O/c1-11-18-17-10-19(11)8-9-20-14-7-3-5-12-4-2-6-13(15(12)14)16(20)21/h2-7,10H,8-9H2,1H3
• InChIKey: PCWXLDKFKZZRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC传统名: 2-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]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): 1.0138164
• LogD (pH = 7.4): 1.0149531
• Log P: 1.0149676
• 摩尔折射率: 81.697 cm^3
• 极化性: 31.099443 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: 1.18
• LOG S: -2.24
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3