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

• ChemBase编号: 481661
• 分子式: C25H34ClN5OS
• 平均质量: 488.08836
• 单一同位素质量: 487.21725941
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(c2cc(Cl)ccc2)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)c1cccc(c1)Cl)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H34ClN5OS/c1-2-8-31-23-7-6-21(18-22(23)24(27-31)25(32)30-13-15-33-16-14-30)29-11-9-28(10-12-29)20-5-3-4-19(26)17-20/h3-5,17,21H,2,6-16,18H2,1H3
• InChIKey: UEUSOYVHVCGDDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-chlorophenyl)piperazin-1-yl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(3-chlorophenyl)piperazin-1-yl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(3-chlorophenyl)-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): 2.0957568
• LogD (pH = 7.4): 3.7784014
• Log P: 4.206098
• 摩尔折射率: 150.3573 cm^3
• 极化性: 52.371746 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -6.51
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3