4-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methyl-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: 779645
• 分子式: C27H32N6O
• 平均质量: 456.58258
• 单一同位素质量: 456.26375967
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H32N6O/c1-19-24(26(34)32-15-13-31(14-16-32)22-10-3-4-11-22)18-29-33(19)27-28-17-21-9-6-8-20-7-2-5-12-23(20)25(21)30-27/h2,5,7,12,17-18,22H,3-4,6,8-11,13-16H2,1H3
• InChIKey: XDHVOOUCAFOHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methyl-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-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-methyl-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): 2.3570564
• LogD (pH = 7.4): 4.0670815
• Log P: 4.5544763
• 摩尔折射率: 135.1602 cm^3
• 极化性: 51.796345 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3