4-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-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: 775522
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)C
• InChI: InChI=1S/C25H30N6O/c1-17(2)29-11-13-30(14-12-29)24(32)22-16-27-31(18(22)3)25-26-15-20-9-6-8-19-7-4-5-10-21(19)23(20)28-25/h4-5,7,10,15-17H,6,8-9,11-14H2,1-3H3
• InChIKey: LOAKEAKZRJYJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4-[4-(propan-2-yl)piperazine-1-carbonyl]-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-isopropylpiperazine-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-isopropyl-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): 2.2099338
• LogD (pH = 7.4): 3.735064
• Log P: 3.9731574
• 摩尔折射率: 127.9144 cm^3
• 极化性: 48.841324 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: 4.08
• LOG S: -4.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2