1-(4-fluorophenyl)-4-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase编号: 554470
• 分子式: C28H27FN6O2
• 平均质量: 498.5513832
• 单一同位素质量: 498.21795235
• SMILES: c1(c(n(c2nc3c4c(cc(cc4)OC)CCc3cn2)nc1)C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C28H27FN6O2/c1-18-25(27(36)34-13-11-33(12-14-34)22-7-5-21(29)6-8-22)17-31-35(18)28-30-16-20-4-3-19-15-23(37-2)9-10-24(19)26(20)32-28/h5-10,15-17H,3-4,11-14H2,1-2H3
• InChIKey: WXVMXCJTGPLOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-(1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)piperazine
• 别名: 2-(4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-8-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): 4.6304107
• LogD (pH = 7.4): 4.631345
• Log P: 4.6313567
• 摩尔折射率: 141.3241 cm^3
• 极化性: 52.847206 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: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -7.59
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3