5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 640293
• 分子式: C23H30FN5O
• 平均质量: 411.5156032
• 单一同位素质量: 411.24343883
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2ccc(cc2)F)CC1)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30FN5O/c1-26-21-9-8-19(16-20(21)22(25-26)23(30)29-10-2-3-11-29)28-14-12-27(13-15-28)18-6-4-17(24)5-7-18/h4-7,19H,2-3,8-16H2,1H3
• InChIKey: GUNJDMIVEKRVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(4-fluorophenyl)-1-piperazinyl]-1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8225707
• LogD (pH = 7.4): 2.497223
• Log P: 2.9100637
• 摩尔折射率: 128.6772 cm^3
• 极化性: 43.428043 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -5.08
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3