4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 354131
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCCS(=O)(=O)N)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H26N4O3S/c1-14-4-2-5-16(12-14)17-13-21-22-19(17)15-7-9-23(10-8-15)18(24)6-3-11-27(20,25)26/h2,4-5,12-13,15H,3,6-11H2,1H3,(H,21,22)(H2,20,25,26)
• InChIKey: DSCCJOAPIKJOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.699829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83900696
• LogD (pH = 7.4): 0.8390537
• Log P: 0.8390738
• 摩尔折射率: 105.9502 cm^3
• 极化性: 42.210876 Å^3
• 极化表面积: 109.15 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: 2
• Log P: 1.81
• LOG S: -3.59
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 6