3-methyl-3-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)urea

• ChemBase编号: 687059
• 分子式: C15H14F4N4O3
• 平均质量: 374.2902728
• 单一同位素质量: 374.10020321
• SMILES: C1(OC(Oc2c1cc(NC(=O)N(Cc1n[nH]c(c1)C)C)cc2)(F)F)(F)F
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F
• InChI: InChI=1S/C15H14F4N4O3/c1-8-5-10(22-21-8)7-23(2)13(24)20-9-3-4-12-11(6-9)14(16,17)26-15(18,19)25-12/h3-6H,7H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: ICOSCOYAGMHIFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.449572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5318544
• LogD (pH = 7.4): 3.5320153
• Log P: 3.5320177
• 摩尔折射率: 81.8244 cm^3
• 极化性: 30.05981 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 1.79
• LOG S: -3.46
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 3