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

• ChemBase编号: 314632
• 分子式: C25H35N5OS
• 平均质量: 453.6433
• 单一同位素质量: 453.25623177
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(c(ccc2)C)C)CC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)c1cccc(c1C)C)C)N1CCSCC1
• InChI: InChI=1S/C25H35N5OS/c1-18-5-4-6-22(19(18)2)29-11-9-28(10-12-29)20-7-8-23-21(17-20)24(26-27(23)3)25(31)30-13-15-32-16-14-30/h4-6,20H,7-17H2,1-3H3
• InChIKey: PXRBSCIAUTTWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(2,3-dimethylphenyl)-1-piperazinyl]-1-methyl-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): 1.5326992
• LogD (pH = 7.4): 3.2481685
• Log P: 3.7495658
• 摩尔折射率: 146.3623 cm^3
• 极化性: 50.34667 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -6.12
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3