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

• ChemBase编号: 794053
• 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)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15(22(26)27)25-13-12-19-18(14-25)21(24-23-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,20H,12-14H2,1H3,(H,23,24)(H,26,27)
• InChIKey: RVJKPPGQNFZPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
• IUPAC传统名: 2-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoic acid
• 别名: 2-[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: 0.9501128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91426134
• LogD (pH = 7.4): 0.8835217
• Log P: 0.9142854
• 摩尔折射率: 106.147 cm^3
• 极化性: 40.35382 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: 3.87
• LOG S: -7.21
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5