4-ethyl-1-[(4-methanesulfonylphenyl)methyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 576447
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n1(c(nn(c1=O)Cc1ccc(S(=O)(=O)C)cc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1ccc(cc1)S(=O)(=O)C)C1CCCNC1
• InChI: InChI=1S/C17H24N4O3S/c1-3-20-16(14-5-4-10-18-11-14)19-21(17(20)22)12-13-6-8-15(9-7-13)25(2,23)24/h6-9,14,18H,3-5,10-12H2,1-2H3
• InChIKey: UDCILKMTYZCUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(4-methanesulfonylphenyl)methyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(4-methanesulfonylphenyl)methyl]-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[4-(methylsulfonyl)benzyl]-5-piperidin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 19.69805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.067048
• LogD (pH = 7.4): -0.81587875
• Log P: 1.0685687
• 摩尔折射率: 96.6014 cm^3
• 极化性: 37.88699 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.16
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 5