N-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 385263
• 分子式: C13H23ClN4O2S
• 平均质量: 334.86532
• 单一同位素质量: 334.12302468
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)NS(=O)(=O)C)Cl)C
• InChI: InChI=1S/C13H23ClN4O2S/c1-4-12-11(13(14)17(2)15-12)9-18-7-5-10(6-8-18)16-21(3,19)20/h10,16H,4-9H2,1-3H3
• InChIKey: TUNGWGBOEYOART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2948622
• LogD (pH = 7.4): -0.077730365
• Log P: 0.0185272
• 摩尔折射率: 95.955 cm^3
• 极化性: 33.473633 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.91
• LOG S: -1.41
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4