1-cyclohexyl-4-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 380020
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C28H34N6O2/c1-19-25(27(35)33-14-12-32(13-15-33)22-6-4-3-5-7-22)18-30-34(19)28-29-17-21-9-8-20-10-11-23(36-2)16-24(20)26(21)31-28/h10-11,16-18,22H,3-9,12-15H2,1-2H3
• InChIKey: QRIVWXLTOYYHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-cyclohexyl-4-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)piperazine
• 别名: 2-{4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-9-methoxy-5,6-dihydrobenzo[h]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.000547
• LogD (pH = 7.4): 3.7549508
• Log P: 4.3968053
• 摩尔折射率: 141.6234 cm^3
• 极化性: 54.3068 Å^3
• 极化表面积: 76.38 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: 4.53
• LOG S: -5.22
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3