1-ethyl-5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-4-sulfonamide

• ChemBase编号: 768829
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-3-23-16(2)19(14-20-23)26(24,25)21-18-10-7-12-22(15-18)13-11-17-8-5-4-6-9-17/h4-6,8-9,14,18,21H,3,7,10-13,15H2,1-2H3
• InChIKey: RAXWBNOAGAEIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1-ethyl-5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]pyrazole-4-sulfonamide
• 别名: 1-ethyl-5-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.368361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22993158
• LogD (pH = 7.4): 1.8883632
• Log P: 2.1320124
• 摩尔折射率: 116.5122 cm^3
• 极化性: 40.99354 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.41
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6