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

• ChemBase编号: 384057
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCN(S(=O)(=O)CC)CC1
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C15H24N4O3S/c1-3-23(21,22)19-10-8-18(9-11-19)15(20)14-12-6-4-5-7-13(12)17(2)16-14/h3-11H2,1-2H3
• InChIKey: NUCWFVOHSHPZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(ethanesulfonyl)piperazine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[4-(ethanesulfonyl)piperazine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[4-(ethylsulfonyl)piperazin-1-yl]carbonyl}-1-methyl-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): 0.37934348
• LogD (pH = 7.4): 0.37934637
• Log P: 0.3793464
• 摩尔折射率: 99.7696 cm^3
• 极化性: 33.942192 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: 1.04
• LOG S: -2.57
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2