5-chloro-N-[2-(1-ethylpiperidin-3-yl)ethyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 594524
• 分子式: C14H25ClN4O2S
• 平均质量: 348.8919
• 单一同位素质量: 348.13867474
• SMILES: c1(c(n(nc1C)C)Cl)S(=O)(=O)NCCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CCNS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H25ClN4O2S/c1-4-19-9-5-6-12(10-19)7-8-16-22(20,21)13-11(2)17-18(3)14(13)15/h12,16H,4-10H2,1-3H3
• InChIKey: XLXNMKVXJBTJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(1-ethylpiperidin-3-yl)ethyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-N-[2-(1-ethylpiperidin-3-yl)ethyl]-1,3-dimethylpyrazole-4-sulfonamide
• 别名: 5-chloro-N-[2-(1-ethylpiperidin-3-yl)ethyl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.035265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1347954
• LogD (pH = 7.4): -0.5360696
• Log P: -0.12799564
• 摩尔折射率: 101.0321 cm^3
• 极化性: 35.309498 Å^3
• 极化表面积: 67.23 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: 2.2
• LOG S: -2.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5