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

• ChemBase编号: 458100
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(c2nc(n[nH]2)C2CC2)cc1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1ccc(cc1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C16H20N4O2S/c21-23(22)9-7-20(8-10-23)11-12-1-3-13(4-2-12)15-17-16(19-18-15)14-5-6-14/h1-4,14H,5-11H2,(H,17,18,19)
• InChIKey: YBPFMWFLRWCBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)phenyl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)benzyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 8.318772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5567007
• LogD (pH = 7.4): 1.5123376
• Log P: 1.5603437
• 摩尔折射率: 100.1892 cm^3
• 极化性: 35.415363 Å^3
• 极化表面积: 78.95 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: -0.02
• LOG S: -0.6
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4