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

• ChemBase编号: 368731
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n12c3c(nc1c(ccc2)C)CNC(=O)CC3c1[nH]nc(c1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1[nH]nc(c1)C)n1c(n2)c(C)ccc1
• InChI: InChI=1S/C16H17N5O/c1-9-4-3-5-21-15-11(12-6-10(2)19-20-12)7-14(22)17-8-13(15)18-16(9)21/h3-6,11H,7-8H2,1-2H3,(H,17,22)(H,19,20)
• InChIKey: BKZAUAJVRYJQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-14-(3-methyl-1H-pyrazol-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: 6-methyl-14-(5-methyl-2H-pyrazol-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 10-methyl-5-(3-methyl-1H-pyrazol-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: 13.832787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3864124
• LogD (pH = 7.4): 0.09659861
• Log P: 0.10879543
• 摩尔折射率: 84.4472 cm^3
• 极化性: 31.060629 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.72
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 1