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

• ChemBase编号: 563260
• 分子式: C23H30FN5OS
• 平均质量: 443.5806032
• 单一同位素质量: 443.21550983
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2ccc(cc2)F)CC1)C(=O)N1CCSCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H30FN5OS/c1-26-21-7-6-19(16-20(21)22(25-26)23(30)29-12-14-31-15-13-29)28-10-8-27(9-11-28)18-4-2-17(24)3-5-18/h2-5,19H,6-16H2,1H3
• InChIKey: SEAIREHFFXFRPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.865425
• 摩尔折射率: 136.4963 cm^3
• 极化性: 46.494427 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7779469
• LogD (pH = 7.4): 2.4525938

Provided by Chembridge

• Log P: 1.83
• LOG S: -5.41
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0