4-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 591418
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C20H21N3O3/c24-20(25)16-3-1-14(2-4-16)11-15-8-10-23(12-15)13-17-5-6-19(26-17)18-7-9-21-22-18/h1-7,9,15H,8,10-13H2,(H,21,22)(H,24,25)
• InChIKey: NRKODFFUMZXART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 4-[(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0545087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4968887
• LogD (pH = 7.4): 0.5058193
• Log P: 0.50775206
• 摩尔折射率: 99.2855 cm^3
• 极化性: 38.64642 Å^3
• 极化表面积: 82.36 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: 5
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.5
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 6