3-{[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 725021
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1(nc(nc1CC1C=CS(=O)(=O)C1)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CC1C=CS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C16H18N4O2S/c1-11-9-17-6-4-14(11)20-15(18-16(19-20)13-2-3-13)8-12-5-7-23(21,22)10-12/h4-7,9,12-13H,2-3,8,10H2,1H3
• InChIKey: BNRUGMFGSWLLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 4-{3-cyclopropyl-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• Acid pKa: 15.433666
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30731183
• LogD (pH = 7.4): 0.85463387
• Log P: 1.3003376
• 摩尔折射率: 88.9652 cm^3
• 极化性: 34.525303 Å^3
• 极化表面积: 77.74 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: 0.02
• LOG S: -2.93
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4