3-(1-methanesulfonylpiperidin-4-yl)-1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 527216
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc(n3cnnc3)ccc2C)CC1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-12-3-4-14(21-10-17-18-11-21)9-15(12)20-16(23)19-13-5-7-22(8-6-13)26(2,24)25/h3-4,9-11,13H,5-8H2,1-2H3,(H2,19,20,23)
• InChIKey: LWFBBKAVRCLIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methanesulfonylpiperidin-4-yl)-1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-(1-methanesulfonylpiperidin-4-yl)-1-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[1-(methylsulfonyl)piperidin-4-yl]-N'-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.494022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83417547
• LogD (pH = 7.4): -0.83404183
• Log P: -0.8340398
• 摩尔折射率: 111.0235 cm^3
• 极化性: 38.16103 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.62
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 3