2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butanoic acid

• ChemBase编号: 731139
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)O)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCC(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H23N3O2/c1-2-20(22(26)27)25-13-12-19-18(14-25)21(24-23-19)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,20H,2,12-14H2,1H3,(H,23,24)(H,26,27)
• InChIKey: NRDISHGESKLNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butanoic acid
• IUPAC传统名: 2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butanoic acid
• 别名: 2-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)butanoic acid

理论计算性质

JChem

• Acid pKa: 1.3333038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4707024
• LogD (pH = 7.4): 1.4668357
• Log P: 1.4706981
• 摩尔折射率: 106.5885 cm^3
• 极化性: 43.2133 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 4.4
• LOG S: -7.66
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5