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

• ChemBase编号: 675114
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc2nnn(c2cc1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)nnn3C)n1c(n2)cccc1
• InChI: InChI=1S/C18H16N6O/c1-23-15-6-5-11(8-13(15)21-22-23)12-9-17(25)19-10-14-18(12)24-7-3-2-4-16(24)20-14/h2-8,12H,9-10H2,1H3,(H,19,25)
• InChIKey: FOTGBCSCGDVCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(1-methyl-1H-1,2,3-benzotriazol-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-(1-methyl-1,2,3-benzotriazol-5-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(1-methyl-1H-1,2,3-benzotriazol-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: 13.929816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44980884
• LogD (pH = 7.4): 0.7987262
• Log P: 0.8058819
• 摩尔折射率: 104.4105 cm^3
• 极化性: 35.91698 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -4.34
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 1