ethyl 4-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 393219
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C24H26N6O3/c1-3-33-24(32)29-12-10-28(11-13-29)22(31)20-15-26-30(16(20)2)23-25-14-18-9-8-17-6-4-5-7-19(17)21(18)27-23/h4-7,14-15H,3,8-13H2,1-2H3
• InChIKey: UFIDOXKKUZQURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9581902
• LogD (pH = 7.4): 2.9581993
• Log P: 2.9581993
• 摩尔折射率: 124.7894 cm^3
• 极化性: 47.37504 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.37
• LOG S: -6.05
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 2