3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)urea

• ChemBase编号: 477274
• 分子式: C15H13F4N5O3
• 平均质量: 387.2890328
• 单一同位素质量: 387.09545218
• SMILES: C1(OC(Oc2c1cc(NC(=O)NCc1n3c(nn1)CCC3)cc2)(F)F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H13F4N5O3/c16-14(17)9-6-8(3-4-10(9)26-15(18,19)27-14)21-13(25)20-7-12-23-22-11-2-1-5-24(11)12/h3-4,6H,1-2,5,7H2,(H2,20,21,25)
• InChIKey: QUNFNNCQRQGFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)urea
• IUPAC传统名: 3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-(2,2,4,4-tetrafluoro-4H-1,3-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.623713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2907393
• LogD (pH = 7.4): 2.291108
• Log P: 2.291113
• 摩尔折射率: 83.3435 cm^3
• 极化性: 30.34301 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.75
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 3