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

• ChemBase编号: 774634
• 分子式: C16H26N6O3S
• 平均质量: 382.48104
• 单一同位素质量: 382.17870972
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CC(c2n(c(=O)n(n2)C)CC)CCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C16H26N6O3S/c1-5-21-15(18-19(4)16(21)23)13-8-7-9-20(11-13)26(24,25)14-10-17-22(6-2)12(14)3/h10,13H,5-9,11H2,1-4H3
• InChIKey: VJKSQYSZVSYLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)piperidin-3-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-2-methyl-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): 0.7075136
• LogD (pH = 7.4): 0.7075234
• Log P: 0.7075235
• 摩尔折射率: 110.1028 cm^3
• 极化性: 37.925804 Å^3
• 极化表面积: 91.11 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -3.04
• 极化表面积: 95.02 Å^2
• 可自由旋转的化学键: 4