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

• ChemBase编号: 548184
• 分子式: C25H34FN5OS
• 平均质量: 471.6337632
• 单一同位素质量: 471.24680995
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(c2ccc(cc2)F)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccc(cc1)F)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H34FN5OS/c1-2-9-31-23-8-7-21(18-22(23)24(27-31)25(32)30-14-16-33-17-15-30)29-12-10-28(11-13-29)20-5-3-19(26)4-6-20/h3-6,21H,2,7-18H2,1H3
• InChIKey: CWNNDNVQLIMHFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6593087
• LogD (pH = 7.4): 3.3332286
• Log P: 3.7447553
• 摩尔折射率: 145.7689 cm^3
• 极化性: 50.16823 Å^3

Provided by Chembridge

• 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
• Log P: 2.89
• LOG S: -6.1