N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(piperidine-1-sulfonyl)benzamide

• ChemBase编号: 839449
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCCc2n(ncc2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCCCC1)NCCc1ccnn1C
• InChI: InChI=1S/C18H24N4O3S/c1-21-16(9-11-20-21)8-10-19-18(23)15-6-5-7-17(14-15)26(24,25)22-12-3-2-4-13-22/h5-7,9,11,14H,2-4,8,10,12-13H2,1H3,(H,19,23)
• InChIKey: UZDHZNRAGPFDCO-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-sulfonyl)benzamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-3-(piperidine-1-sulfonyl)benzamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(piperidin-1-ylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.006766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0834866
• LogD (pH = 7.4): 1.0836036
• Log P: 1.0836053
• 摩尔折射率: 112.3853 cm^3
• 极化性: 38.792526 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: 1.36
• LOG S: -3.11
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5