N-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 602913
• 分子式: C11H16F2N4O3S
• 平均质量: 322.3315464
• 单一同位素质量: 322.09111783
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1CCC(CC1)NS(=O)(=O)C)F
• InChI: InChI=1S/C11H16F2N4O3S/c1-21(19,20)15-8-2-5-16(6-3-8)10(18)9-4-7-17(14-9)11(12)13/h4,7-8,11,15H,2-3,5-6H2,1H3
• InChIKey: CFRBHNIQIUJFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}methanesulfonamide
• 别名: N-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46323058
• LogD (pH = 7.4): -0.46325883
• Log P: -0.46322992
• 摩尔折射率: 81.8967 cm^3
• 极化性: 27.262697 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.99
• LOG S: -1.16
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3