6-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase编号: 589450
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C1c2c(n3c(n2)CCCC3)NC(=O)C1
• Canonical SMILES: O=C1Nc2n3CCCCc3nc2C(C1)c1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-13-18(21(28)26(24(13)2)14-8-4-3-5-9-14)15-12-17(27)23-20-19(15)22-16-10-6-7-11-25(16)20/h3-5,8-9,15H,6-7,10-12H2,1-2H3,(H,23,27)
• InChIKey: AMPFEMLGMCCXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC传统名: 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• 别名: 4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.513829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7506545
• LogD (pH = 7.4): 1.1745546
• Log P: 1.1843137
• 摩尔折射率: 107.1481 cm^3
• 极化性: 39.789066 Å^3
• 极化表面积: 70.47 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: 0.94
• LOG S: -2.75
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 2