4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 733573
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(n[nH]c2)C2CCCCC2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C16H27N5O3S/c1-19(2)25(23,24)21-10-8-20(9-11-21)16(22)14-12-17-18-15(14)13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,17,18)
• InChIKey: LABOKYKCIRZXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.187881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.380533
• LogD (pH = 7.4): 0.38057342
• Log P: 0.38064507
• 摩尔折射率: 96.9013 cm^3
• 极化性: 37.44713 Å^3
• 极化表面积: 89.61 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: 1
• Log P: -0.4
• LOG S: -2.86
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2