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

• ChemBase编号: 558813
• 分子式: C16H14F4N4O3
• 平均质量: 386.3009728
• 单一同位素质量: 386.10020321
• SMILES: C1(OC(Oc2c1cc(NC(=O)NCc1n[nH]c3c1CCC3)cc2)(F)F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H14F4N4O3/c17-15(18)10-6-8(4-5-13(10)26-16(19,20)27-15)22-14(25)21-7-12-9-2-1-3-11(9)23-24-12/h4-6H,1-3,7H2,(H,23,24)(H2,21,22,25)
• InChIKey: PHIGFZVKQDAKAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.625774
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8804471
• LogD (pH = 7.4): 3.8805578
• Log P: 3.8805594
• 摩尔折射率: 84.6907 cm^3
• 极化性: 31.09981 Å^3
• 极化表面积: 88.27 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: 4
• 质子供体: 3
• Log P: 2.4
• LOG S: -4.07
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 3