3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase编号: 705959
• 分子式: C14H18N6O3S
• 平均质量: 350.39612
• 单一同位素质量: 350.11610947
• SMILES: n1c(nnn1C)c1ccc(NC(=O)NCC2CS(=O)(=O)CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnn(n1)C)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H18N6O3S/c1-20-18-13(17-19-20)11-2-4-12(5-3-11)16-14(21)15-8-10-6-7-24(22,23)9-10/h2-5,10H,6-9H2,1H3,(H2,15,16,21)
• InChIKey: YFTUCARMCYQVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.880464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45584843
• LogD (pH = 7.4): 0.45584708
• Log P: 0.4558485
• 摩尔折射率: 113.0208 cm^3
• 极化性: 34.337143 Å^3
• 极化表面积: 118.87 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: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.85
• 极化表面积: 118.87 Å^2
• 可自由旋转的化学键: 4