14-(1-ethyl-1H-1,2,4-triazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 414570
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12C(c3ncnn3CC)CC(=O)NCc1nc1n2cccc1
• Canonical SMILES: CCn1ncnc1C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C15H16N6O/c1-2-21-15(17-9-18-21)10-7-13(22)16-8-11-14(10)20-6-4-3-5-12(20)19-11/h3-6,9-10H,2,7-8H2,1H3,(H,16,22)
• InChIKey: BLJNWZHXNIBWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(1-ethyl-1H-1,2,4-triazol-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(2-ethyl-1,2,4-triazol-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(1-ethyl-1H-1,2,4-triazol-5-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.6740885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68865544
• LogD (pH = 7.4): -0.35484365
• Log P: -0.3481507
• 摩尔折射率: 93.3948 cm^3
• 极化性: 30.276066 Å^3
• 极化表面积: 77.11 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: 1
• Log P: -0.67
• LOG S: -2.1
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2