1-[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]ethan-1-one

• ChemBase编号: 380683
• 分子式: C24H26N6O2
• 平均质量: 430.50224
• 单一同位素质量: 430.2117241
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C24H26N6O2/c1-16-21(23(32)29-12-10-28(11-13-29)17(2)31)15-26-30(16)24-25-14-19-8-5-7-18-6-3-4-9-20(18)22(19)27-24/h3-4,6,9,14-15H,5,7-8,10-13H2,1-2H3
• InChIKey: PECPRGLUAWNQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[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]ethan-1-one
• IUPAC传统名: 1-[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]ethanone
• 别名: 2-{4-[(4-acetyl-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): 2.4266598
• LogD (pH = 7.4): 2.426669
• Log P: 2.426669
• 摩尔折射率: 123.0182 cm^3
• 极化性: 46.673775 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.91
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2