N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 595502
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCCC2)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)N1CCCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-21-16(8-10-19-21)9-11-20-26(24,25)17-7-5-6-15(14-17)18(23)22-12-3-2-4-13-22/h5-8,10,14,20H,2-4,9,11-13H2,1H3
• InChIKey: SFFRZWNIMMZZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(piperidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0834706
• LogD (pH = 7.4): 1.0823334
• Log P: 1.0836053
• 摩尔折射率: 112.3853 cm^3
• 极化性: 38.792484 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.57
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5