4-{4-[4-(2-methoxyethyl)piperazine-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: 592677
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C25H30N6O2/c1-18-22(24(32)30-12-10-29(11-13-30)14-15-33-2)17-27-31(18)25-26-16-20-8-5-7-19-6-3-4-9-21(19)23(20)28-25/h3-4,6,9,16-17H,5,7-8,10-15H2,1-2H3
• InChIKey: ICYSYVRJCCQICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)piperazine-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-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9851645
• LogD (pH = 7.4): 3.0833728
• Log P: 3.1527991
• 摩尔折射率: 129.7905 cm^3
• 极化性: 49.525463 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.75
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4