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

• ChemBase编号: 630071
• 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)Nc2ccc(c3nnc([nH]3)C)cc2)CC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc([nH]1)C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-17-15(21-20-11)12-3-5-13(6-4-12)18-16(23)19-14-7-9-22(10-8-14)26(2,24)25/h3-6,14H,7-10H2,1-2H3,(H,17,20,21)(H2,18,19,23)
• InChIKey: SZJRALBJNGBAOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.571629
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0827457
• LogD (pH = 7.4): -1.0815372
• Log P: -1.0812607
• 摩尔折射率: 110.531 cm^3
• 极化性: 38.1575 Å^3
• 极化表面积: 120.08 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: 3
• Log P: 0.04
• LOG S: -3.3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 3