3-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid

• ChemBase编号: 687628
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CCN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-20(27)12-14-25-13-11-19-18(15-25)22(24-23-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H,23,24)(H,26,27)
• InChIKey: GFVOBJDMNWCEOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0946696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5818483
• LogD (pH = 7.4): 0.5241693
• Log P: 0.5810426
• 摩尔折射率: 106.3525 cm^3
• 极化性: 40.353825 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -6.98
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6