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

• ChemBase编号: 739438
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S(=O)(=O)(c1c(nn(c1)C)C)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)S(=O)(=O)c1cn(nc1C)C
• InChI: InChI=1S/C15H24N6O3S/c1-4-21-14(16-17-15(21)22)9-12-5-7-20(8-6-12)25(23,24)13-10-19(3)18-11(13)2/h10,12H,4-9H2,1-3H3,(H,17,22)
• InChIKey: GWIGTUNUBMRWPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09150386
• LogD (pH = 7.4): 0.09123579
• Log P: 0.09154239
• 摩尔折射率: 104.6284 cm^3
• 极化性: 36.097275 Å^3
• 极化表面积: 99.9 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: 1
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 4