2-[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)piperazin-1-yl]phenol

• ChemBase编号: 709014
• 分子式: C28H28N6O2
• 平均质量: 480.56092
• 单一同位素质量: 480.22737417
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1N1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C28H28N6O2/c1-19-23(27(36)33-15-13-32(14-16-33)24-11-4-5-12-25(24)35)18-30-34(19)28-29-17-21-9-6-8-20-7-2-3-10-22(20)26(21)31-28/h2-5,7,10-12,17-18,35H,6,8-9,13-16H2,1H3
• InChIKey: LDJNBHQGDMGXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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)piperazin-1-yl]phenol
• IUPAC传统名: 2-[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)piperazin-1-yl]phenol
• 别名: 2-(4-{[1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}-1-piperazinyl)phenol

理论计算性质

JChem

• Acid pKa: 10.1981945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.7870126
• LogD (pH = 7.4): 4.7866373
• Log P: 4.787329
• 摩尔折射率: 141.2264 cm^3
• 极化性: 53.12316 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 3.63
• LOG S: -7.42
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3