4-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase编号: 530873
• 分子式: C28H28N6O
• 平均质量: 464.56152
• 单一同位素质量: 464.23245955
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H28N6O/c1-20-25(27(35)33-16-14-32(15-17-33)23-11-3-2-4-12-23)19-30-34(20)28-29-18-22-10-7-9-21-8-5-6-13-24(21)26(22)31-28/h2-6,8,11-13,18-19H,7,9-10,14-17H2,1H3
• InChIKey: OUJDRTRCXXOKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC传统名: 4-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• 别名: 2-{5-methyl-4-[(4-phenyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0872545
• LogD (pH = 7.4): 5.090849
• Log P: 5.0908947
• 摩尔折射率: 139.2455 cm^3
• 极化性: 52.530304 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -6.97
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3