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

• ChemBase编号: 449600
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2ccc(S(=O)(=O)C)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2ccc(cc2)S(=O)(=O)C)nn(c1=O)C
• InChI: InChI=1S/C19H28N4O3S/c1-4-23-18(20-21(2)19(23)24)13-15-9-11-22(12-10-15)14-16-5-7-17(8-6-16)27(3,25)26/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: GJFKXBYBXJTRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}methyl)-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): 0.3112889
• LogD (pH = 7.4): 1.4140216
• Log P: 1.4843106
• 摩尔折射率: 106.6252 cm^3
• 极化性: 41.55942 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.97
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 6