N-(1-methanesulfonylpiperidin-4-yl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 847933
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-4-3-5-13(10-12)16-15(11-18-20-16)17(22)19-14-6-8-21(9-7-14)25(2,23)24/h3-5,10-11,14H,6-9H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: ZKGUYVVSRBRAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methylphenyl)-N-[1-(methylsulfonyl)piperidin-4-yl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.931212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6469395
• LogD (pH = 7.4): 0.6457154
• Log P: 0.64698255
• 摩尔折射率: 96.8492 cm^3
• 极化性: 38.327206 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.17
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3