{4-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 724758
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O/c23-21-7-5-19(6-8-21)22-20(12-24-25-22)14-26-10-9-18(13-26)11-16-1-3-17(15-27)4-2-16/h1-8,12,18,27H,9-11,13-15H2,(H,24,25)
• InChIKey: YDDZBARJRLBLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: {4-[(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.393491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5936781
• LogD (pH = 7.4): 1.8862478
• Log P: 3.9763973
• 摩尔折射率: 106.7932 cm^3
• 极化性: 41.55883 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.4
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6