1-[(2,5-difluorophenyl)methyl]-3-(1,3-dimethyl-1H-pyrazol-5-yl)-1-(1-methoxypropan-2-yl)urea

• ChemBase编号: 722994
• 分子式: C17H22F2N4O2
• 平均质量: 352.3789864
• 单一同位素质量: 352.1710824
• SMILES: c1(NC(=O)N(Cc2c(ccc(c2)F)F)C(COC)C)n(nc(c1)C)C
• Canonical SMILES: COCC(N(C(=O)Nc1cc(nn1C)C)Cc1cc(F)ccc1F)C
• InChI: InChI=1S/C17H22F2N4O2/c1-11-7-16(22(3)21-11)20-17(24)23(12(2)10-25-4)9-13-8-14(18)5-6-15(13)19/h5-8,12H,9-10H2,1-4H3,(H,20,24)
• InChIKey: NEOGFYRONXWUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-difluorophenyl)methyl]-3-(1,3-dimethyl-1H-pyrazol-5-yl)-1-(1-methoxypropan-2-yl)urea
• IUPAC传统名: 1-[(2,5-difluorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(1-methoxypropan-2-yl)urea
• 别名: N-(2,5-difluorobenzyl)-N'-(1,3-dimethyl-1H-pyrazol-5-yl)-N-(2-methoxy-1-methylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.212766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3521814
• LogD (pH = 7.4): 2.3527527
• Log P: 2.3527606
• 摩尔折射率: 102.647 cm^3
• 极化性: 33.773624 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.78
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6