14-(5-chloro-3-ethyl-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: 480636
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(c(n(nc1CC)C)Cl)C1c2c(nc3n2cccc3)CNC(=O)C1
• Canonical SMILES: CCc1nn(c(c1C1CC(=O)NCc2c1n1ccccc1n2)Cl)C
• InChI: InChI=1S/C17H18ClN5O/c1-3-11-15(17(18)22(2)21-11)10-8-14(24)19-9-12-16(10)23-7-5-4-6-13(23)20-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,24)
• InChIKey: VKGORQQROFLQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(5-chloro-3-ethyl-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-chloro-3-ethyl-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-chloro-3-ethyl-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: 13.204239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57758725
• LogD (pH = 7.4): 0.9258536
• Log P: 0.9329909
• 摩尔折射率: 104.1221 cm^3
• 极化性: 34.828953 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: 0.99
• LOG S: -2.55
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2