5-methyl-14-(5-methyl-1-propyl-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: 609621
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12n3c(nc1CNC(=O)CC2c1c(n(nc1)CCC)C)cc(cc3)C
• Canonical SMILES: CCCn1ncc(c1C)C1CC(=O)NCc2c1n1ccc(cc1n2)C
• InChI: InChI=1S/C19H23N5O/c1-4-6-24-13(3)15(10-21-24)14-9-18(25)20-11-16-19(14)23-7-5-12(2)8-17(23)22-16/h5,7-8,10,14H,4,6,9,11H2,1-3H3,(H,20,25)
• InChIKey: XPKULMWHXSXCMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-14-(5-methyl-1-propyl-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: 5-methyl-14-(5-methyl-1-propylpyrazol-4-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 9-methyl-5-(5-methyl-1-propyl-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: 14.076293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0027128
• LogD (pH = 7.4): 1.3667104
• Log P: 1.3743426
• 摩尔折射率: 109.5613 cm^3
• 极化性: 36.498398 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.59
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3