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

• ChemBase编号: 435164
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: n1(c(nn(c1=O)C)C1CN(S(=O)(=O)CCc2ccncc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)S(=O)(=O)CCc1ccncc1
• InChI: InChI=1S/C17H25N5O3S/c1-3-22-16(19-20(2)17(22)23)15-5-4-11-21(13-15)26(24,25)12-8-14-6-9-18-10-7-14/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3
• InChIKey: ZMJFWZRJWAQEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44011757
• LogD (pH = 7.4): 0.5546829
• Log P: 0.5564192
• 摩尔折射率: 98.4866 cm^3
• 极化性: 38.513847 Å^3
• 极化表面积: 86.18 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: -0.64
• LOG S: -1.43
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 5