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

• ChemBase编号: 527960
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C26H28N6O2/c1-17(33)30-11-13-31(14-12-30)25(34)22-16-28-32(24(22)19-9-10-19)26-27-15-20-7-4-6-18-5-2-3-8-21(18)23(20)29-26/h2-3,5,8,15-16,19H,4,6-7,9-14H2,1H3
• InChIKey: GLVZTPJCXSWFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}pyrazole-4-carbonyl)piperazin-1-yl]ethanone
• 别名: 2-{4-[(4-acetyl-1-piperazinyl)carbonyl]-5-cyclopropyl-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): 2.8504314
• LogD (pH = 7.4): 2.850438
• Log P: 2.850438
• 摩尔折射率: 130.2116 cm^3
• 极化性: 49.627007 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: 2.69
• LOG S: -4.66
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3