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

• ChemBase编号: 693174
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(C2c3c(nc4n3cccc4)CNC(=O)C2)c(n(nc1)C)C1CC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnn(c1C1CC1)C)n1c(n2)cccc1
• InChI: InChI=1S/C18H19N5O/c1-22-17(11-5-6-11)13(9-20-22)12-8-16(24)19-10-14-18(12)23-7-3-2-4-15(23)21-14/h2-4,7,9,11-12H,5-6,8,10H2,1H3,(H,19,24)
• InChIKey: AOBXEEJYINPZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(5-cyclopropyl-1-methyl-1H-pyrazol-4-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-(5-cyclopropyl-1-methylpyrazol-4-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(5-cyclopropyl-1-methyl-1H-pyrazol-4-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: 13.895948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.049689177
• LogD (pH = 7.4): 0.3982199
• Log P: 0.4053602
• 摩尔折射率: 102.4409 cm^3
• 极化性: 34.010017 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.83
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2