3-[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 516592
• 分子式: C14H27N5O3S
• 平均质量: 345.46088
• 单一同位素质量: 345.18346075
• SMILES: n1(c(nn(c1=O)CCCS(=O)(=O)N(C)C)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCCS(=O)(=O)N(C)C)C1CCCNC1
• InChI: InChI=1S/C14H27N5O3S/c1-4-18-13(12-7-5-8-15-11-12)16-19(14(18)20)9-6-10-23(21,22)17(2)3/h12,15H,4-11H2,1-3H3
• InChIKey: MOFWDOALGMAYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[4-ethyl-5-oxo-3-(piperidin-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-(4-ethyl-5-oxo-3-piperidin-3-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N,N-dimethylpropane-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.679103
• LogD (pH = 7.4): -2.427934
• Log P: -0.54348636
• 摩尔折射率: 88.8657 cm^3
• 极化性: 35.042896 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -1.1
• LOG S: -2.09
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6