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

• ChemBase编号: 646483
• 分子式: C19H16F3N3O
• 平均质量: 359.3450496
• 单一同位素质量: 359.12454681
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)C1CC(=O)NCc2c1n1cc(C)ccc1n2)(F)F
• InChI: InChI=1S/C19H16F3N3O/c1-11-2-7-16-24-15-9-23-17(26)8-14(18(15)25(16)10-11)12-3-5-13(6-4-12)19(20,21)22/h2-7,10,14H,8-9H2,1H3,(H,23,26)
• InChIKey: LYPNYKUWOITNDG-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 12.565224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2131407
• LogD (pH = 7.4): 2.7314575
• Log P: 2.7454393
• 摩尔折射率: 92.2093 cm^3
• 极化性: 33.528603 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.22
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 1