3-(2-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 415721
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C17H22FN3O/c1-20-10-14(11-21-8-7-13(9-21)12-22-2)17(19-20)15-5-3-4-6-16(15)18/h3-6,10,13H,7-9,11-12H2,1-2H3
• InChIKey: DUCRJYLUTHDJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 3-(2-fluorophenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methylpyrazole
• 别名: 3-(2-fluorophenyl)-4-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6149479
• LogD (pH = 7.4): 1.0190142
• Log P: 2.5370553
• 摩尔折射率: 97.0784 cm^3
• 极化性: 33.87753 Å^3
• 极化表面积: 30.29 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.75
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4