3-ethyl-1-(1H-indazol-5-yl)-3-(2,2,2-trifluoroethyl)urea

• ChemBase编号: 376229
• 分子式: C12H13F3N4O
• 平均质量: 286.2530296
• 单一同位素质量: 286.10414572
• SMILES: C(=O)(N(CC(F)(F)F)CC)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc2c(c1)cn[nH]2)CC(F)(F)F
• InChI: InChI=1S/C12H13F3N4O/c1-2-19(7-12(13,14)15)11(20)17-9-3-4-10-8(5-9)6-16-18-10/h3-6H,2,7H2,1H3,(H,16,18)(H,17,20)
• InChIKey: GQSDWWDPWBFYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(1H-indazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
• IUPAC传统名: 3-ethyl-1-(1H-indazol-5-yl)-3-(2,2,2-trifluoroethyl)urea
• 别名: N-ethyl-N'-1H-indazol-5-yl-N-(2,2,2-trifluoroethyl)urea

理论计算性质

JChem

• Acid pKa: 12.108955
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9597071
• LogD (pH = 7.4): 1.9597204
• Log P: 1.9597288
• 摩尔折射率: 69.6049 cm^3
• 极化性: 25.465696 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.35
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4