1-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}-3-(oxolan-3-ylmethyl)urea

• ChemBase编号: 426970
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(nn(c(c1)c1ccc(NC(=O)NCC2COCC2)cc1)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)c1cc(nn1C)C(F)(F)F)NCC1COCC1
• InChI: InChI=1S/C17H19F3N4O2/c1-24-14(8-15(23-24)17(18,19)20)12-2-4-13(5-3-12)22-16(25)21-9-11-6-7-26-10-11/h2-5,8,11H,6-7,9-10H2,1H3,(H2,21,22,25)
• InChIKey: YIKKHHGHDKVCEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.380992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.378646
• LogD (pH = 7.4): 2.3786466
• Log P: 2.378647
• 摩尔折射率: 102.6069 cm^3
• 极化性: 34.26493 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5