5-(4-cyclohexylpiperazin-1-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 779440
• 分子式: C25H41N5OS
• 平均质量: 459.69094
• 单一同位素质量: 459.30318196
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(CC1)C1CCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C1CCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H41N5OS/c1-2-10-30-23-9-8-21(28-13-11-27(12-14-28)20-6-4-3-5-7-20)19-22(23)24(26-30)25(31)29-15-17-32-18-16-29/h20-21H,2-19H2,1H3
• InChIKey: KKBDYYCMIJIEOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylpiperazin-1-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-cyclohexylpiperazin-1-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-cyclohexyl-1-piperazinyl)-1-propyl-3-(4-thiomorpholinylcarbonyl)-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): 0.22283347
• LogD (pH = 7.4): 1.7164147
• Log P: 3.5102038
• 摩尔折射率: 146.0682 cm^3
• 极化性: 51.613598 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.56
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3