14-[3-(2,5-dimethylphenyl)-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: 392274
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(c2c(ccc(c2)C)C)n[nH]c1
• Canonical SMILES: O=C1NCc2c(C(C1)c1c[nH]nc1c1cc(C)ccc1C)n1c(n2)cccc1
• InChI: InChI=1S/C22H21N5O/c1-13-6-7-14(2)15(9-13)21-17(11-24-26-21)16-10-20(28)23-12-18-22(16)27-8-4-3-5-19(27)25-18/h3-9,11,16H,10,12H2,1-2H3,(H,23,28)(H,24,26)
• InChIKey: SBFUTSXCFOWVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[3-(2,5-dimethylphenyl)-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-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[3-(2,5-dimethylphenyl)-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: 14.028844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3627343
• LogD (pH = 7.4): 2.7111351
• Log P: 2.718272
• 摩尔折射率: 109.7284 cm^3
• 极化性: 42.01172 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2