5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 699482
• 分子式: C26H37N5OS
• 平均质量: 467.66988
• 单一同位素质量: 467.27188183
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(c2c(c(ccc2)C)C)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)c1cccc(c1C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H37N5OS/c1-4-31-24-9-8-21(18-22(24)25(27-31)26(32)30-14-16-33-17-15-30)28-10-12-29(13-11-28)23-7-5-6-19(2)20(23)3/h5-7,21H,4,8-18H2,1-3H3
• InChIKey: XOALHGGANLPPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2,3-dimethylphenyl)-1-piperazinyl]-1-ethyl-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): 1.8913531
• LogD (pH = 7.4): 3.6063154
• Log P: 4.106374
• 摩尔折射率: 151.1109 cm^3
• 极化性: 52.188217 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -6.37
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3