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

• ChemBase编号: 667340
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)n1cncn1)n1c(n2)cccc1
• InChI: InChI=1S/C19H16N6O/c26-18-9-15(13-4-6-14(7-5-13)25-12-20-11-22-25)19-16(10-21-18)23-17-3-1-2-8-24(17)19/h1-8,11-12,15H,9-10H2,(H,21,26)
• InChIKey: VNAXNNBLIVWXOA-UHFFFAOYSA-N

名称和登记号

名称

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

• 极化性: 36.909317 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
• Acid pKa: 13.744884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39729455
• LogD (pH = 7.4): 0.74631065
• Log P: 0.75346833
• 摩尔折射率: 98.7302 cm^3

Provided by Chembridge

• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.55