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

• ChemBase编号: 364824
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C24H24N6O2/c31-15-28-9-11-29(12-10-28)23(32)20-14-26-30(22(20)17-6-7-17)24-25-13-18-8-5-16-3-1-2-4-19(16)21(18)27-24/h1-4,13-15,17H,5-12H2
• InChIKey: XTGOOQYBZUAXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazole-4-carbonyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazole-4-carbonyl)piperazine-1-carbaldehyde
• 别名: 4-{[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.357164
• LogD (pH = 7.4): 2.3571708
• Log P: 2.3571708
• 摩尔折射率: 121.1201 cm^3
• 极化性: 45.94575 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.79
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3