4,6-dimethyl-13-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

• ChemBase编号: 676007
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1cc2nnn(c2cc1)C
• Canonical SMILES: O=C1Nc2nn3c(c2C(C1)c1ccc2c(c1)nnn2C)nc(cc3C)C
• InChI: InChI=1S/C18H17N7O/c1-9-6-10(2)25-18(19-9)16-12(8-15(26)20-17(16)22-25)11-4-5-14-13(7-11)21-23-24(14)3/h4-7,12H,8H2,1-3H3,(H,20,22,26)
• InChIKey: WJGDKXXLXIHSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-13-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• IUPAC传统名: 4,6-dimethyl-13-(1-methyl-1,2,3-benzotriazol-5-yl)-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-11-one
• 别名: 2,4-dimethyl-10-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-9,10-dihydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-8(7H)-one

理论计算性质

JChem

• Acid pKa: 11.37229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9942626
• LogD (pH = 7.4): 1.9942261
• Log P: 1.9942702
• 摩尔折射率: 119.8159 cm^3
• 极化性: 36.70236 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.75
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 1