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

• ChemBase编号: 406511
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: n12c(c(c3c1c(ccc3)CCC2)CCn1cnnc1)C
• Canonical SMILES: Cc1c(CCn2cnnc2)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C16H18N4/c1-12-14(7-9-19-10-17-18-11-19)15-6-2-4-13-5-3-8-20(12)16(13)15/h2,4,6,10-11H,3,5,7-9H2,1H3
• InChIKey: QYZBCMYHGIJCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraene
• IUPAC传统名: 2-methyl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraene
• 别名: 2-methyl-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1373148
• LogD (pH = 7.4): 2.1375875
• Log P: 2.1375911
• 摩尔折射率: 82.5368 cm^3
• 极化性: 31.000708 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.2
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3