N-(1-methanesulfonylpiperidin-4-yl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 665962
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(n[nH]2)c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-25-14-5-3-4-12(10-14)15-11-16(20-19-15)17(22)18-13-6-8-21(9-7-13)26(2,23)24/h3-5,10-11,13H,6-9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: AHWZWHWSGYYHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[1-(methylsulfonyl)-4-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.44

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.357485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10418513
• LogD (pH = 7.4): -0.10875553
• Log P: -0.10410901
• 摩尔折射率: 98.1487 cm^3
• 极化性: 39.10133 Å^3
• 极化表面积: 104.39 Å^2