3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 478258
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H24N4O3S/c1-21-18(16-9-5-6-10-17(16)20-21)19(24)22-11-13-23(14-12-22)27(25,26)15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3
• InChIKey: CIQAIIWACMGKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 2-methyl-3-{[4-(phenylsulfonyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6287737
• LogD (pH = 7.4): 1.6288475
• Log P: 1.6288484
• 摩尔折射率: 114.8404 cm^3
• 极化性: 39.76593 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.93
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2