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

• ChemBase编号: 425780
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2ccc(S(=O)(=O)C)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-4-22-17(19-20(2)18(22)23)15-6-5-11-21(13-15)12-14-7-9-16(10-8-14)26(3,24)25/h7-10,15H,4-6,11-13H2,1-3H3
• InChIKey: YCAINGZKEXOTBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0010221
• LogD (pH = 7.4): 1.4417607
• Log P: 1.4516166
• 摩尔折射率: 101.8961 cm^3
• 极化性: 39.722942 Å^3
• 极化表面积: 73.29 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: 0
• Log P: -1.08
• LOG S: -2.35
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 5