3-(2,3-dihydroxypropyl)-3-methyl-1-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}urea

• ChemBase编号: 747618
• 分子式: C16H19F3N4O3
• 平均质量: 372.3422696
• 单一同位素质量: 372.14092515
• SMILES: c1(nn(c(c1)c1ccc(NC(=O)N(CC(O)CO)C)cc1)C)C(F)(F)F
• Canonical SMILES: OCC(CN(C(=O)Nc1ccc(cc1)c1cc(nn1C)C(F)(F)F)C)O
• InChI: InChI=1S/C16H19F3N4O3/c1-22(8-12(25)9-24)15(26)20-11-5-3-10(4-6-11)13-7-14(16(17,18)19)21-23(13)2/h3-7,12,24-25H,8-9H2,1-2H3,(H,20,26)
• InChIKey: VYSUSIVLVZGWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydroxypropyl)-3-methyl-1-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}urea
• IUPAC传统名: 3-(2,3-dihydroxypropyl)-3-methyl-1-{4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl}urea
• 别名: N-(2,3-dihydroxypropyl)-N-methyl-N'-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.161089
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.26311
• LogD (pH = 7.4): 1.2631104
• Log P: 1.2631112
• 摩尔折射率: 101.1647 cm^3
• 极化性: 33.77133 Å^3
• 极化表面积: 90.62 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: 4
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.99
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 6