1-methyl-4-phenyl-3-{[1-(propane-2-sulfonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 786030
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(=O)n(nc1CC1CCN(S(=O)(=O)C(C)C)CC1)C)c1ccccc1
• Canonical SMILES: CC(S(=O)(=O)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C18H26N4O3S/c1-14(2)26(24,25)21-11-9-15(10-12-21)13-17-19-20(3)18(23)22(17)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3
• InChIKey: DDJNEJKYZSIKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-{[1-(propane-2-sulfonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-{[1-(propane-2-sulfonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 5-{[1-(isopropylsulfonyl)piperidin-4-yl]methyl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.020374
• LogD (pH = 7.4): 2.020374
• Log P: 2.020374
• 摩尔折射率: 100.3252 cm^3
• 极化性: 39.366814 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 4