1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 561410
• 分子式: C12H12F2N6O3S
• 平均质量: 358.3238864
• 单一同位素质量: 358.06596571
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: O=C(Nc1cccc2c1OC(O2)(F)F)NCCSc1nnnn1C
• InChI: InChI=1S/C12H12F2N6O3S/c1-20-11(17-18-19-20)24-6-5-15-10(21)16-7-3-2-4-8-9(7)23-12(13,14)22-8/h2-4H,5-6H2,1H3,(H2,15,16,21)
• InChIKey: NPYPPORCTYUJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(2,2-difluoro-1,3-benzodioxol-4-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.621608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3510327
• LogD (pH = 7.4): 2.3510084
• Log P: 2.351033
• 摩尔折射率: 92.3322 cm^3
• 极化性: 29.989248 Å^3
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.24
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 5