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

• ChemBase编号: 439815
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C19H19N3O3/c23-19(24)16-4-2-1-3-15(16)13-8-10-22(11-13)12-14-5-6-18(25-14)17-7-9-20-21-17/h1-7,9,13H,8,10-12H2,(H,20,21)(H,23,24)
• InChIKey: IKZVSGWWDXNMGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6547363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0595527
• LogD (pH = 7.4): 0.060067434
• Log P: 0.06291302
• 摩尔折射率: 94.6845 cm^3
• 极化性: 36.803974 Å^3
• 极化表面积: 82.36 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: 5
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.84
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5