4-(1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methyl-1H-pyrazole-4-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 401797
• 分子式: C28H26N6O2
• 平均质量: 478.54504
• 单一同位素质量: 478.2117241
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C28H26N6O2/c1-19-24(27(36)32-14-15-33(25(35)18-32)22-11-3-2-4-12-22)17-30-34(19)28-29-16-21-10-7-9-20-8-5-6-13-23(20)26(21)31-28/h2-6,8,11-13,16-17H,7,9-10,14-15,18H2,1H3
• InChIKey: BZXYKSFGXFOBCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methyl-1H-pyrazole-4-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methylpyrazole-4-carbonyl)-1-phenylpiperazin-2-one
• 别名: 4-{[1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291778
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9574723
• LogD (pH = 7.4): 3.9574811
• Log P: 3.9574814
• 摩尔折射率: 138.2057 cm^3
• 极化性: 52.57319 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: 4.98
• LOG S: -6.21
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3