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

• ChemBase编号: 454347
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1(c(ccn1)CN1CC(c2c(C(=O)O)cccc2)CC1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-21(26)20-9-5-4-8-19(20)16-11-13-23(14-16)15-18-10-12-22-24(18)17-6-2-1-3-7-17/h1-10,12,16H,11,13-15H2,(H,25,26)
• InChIKey: UBVPUZURBYCAKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.652929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75074375
• LogD (pH = 7.4): 0.74077183
• Log P: 0.7537973
• 摩尔折射率: 102.2037 cm^3
• 极化性: 39.255104 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.41
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5