2-[ethyl({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 472904
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN(CCO)CC
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F)CC
• InChI: InChI=1S/C19H22FN3O2/c1-3-22(9-10-24)12-15-13-23(17-6-4-5-16(20)11-17)21-19(15)18-8-7-14(2)25-18/h4-8,11,13,24H,3,9-10,12H2,1-2H3
• InChIKey: YRBICGZANYFEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.592617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.060545042
• LogD (pH = 7.4): 1.7585133
• Log P: 3.1027527
• 摩尔折射率: 96.5245 cm^3
• 极化性: 37.99644 Å^3
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.02
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 7