N-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 557681
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: S(=O)(=O)(NC1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C14H20N4O3S/c1-22(19,20)17-11-5-8-18(9-6-11)10-12-2-3-14(21-12)13-4-7-15-16-13/h2-4,7,11,17H,5-6,8-10H2,1H3,(H,15,16)
• InChIKey: GVASJARSCOXDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.523024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3167145
• LogD (pH = 7.4): -0.64708745
• Log P: -0.24278677
• 摩尔折射率: 83.7473 cm^3
• 极化性: 33.974213 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -0.89
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4