5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 559312
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c12c(nn(c1CCN(C(=O)C1ON=C(C1)C)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H24N4O4/c1-14-12-18(29-23-14)20(26)24-11-9-17-16(13-24)19(21(27)28)22-25(17)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,18H,5,8-13H2,1H3,(H,27,28)
• InChIKey: XFJKVAXRYHRHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(3-methyl-4,5-dihydroisoxazol-5-yl)carbonyl]-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7955709
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19587606
• LogD (pH = 7.4): -1.3094049
• Log P: 1.4191276
• 摩尔折射率: 117.7509 cm^3
• 极化性: 40.387856 Å^3
• 极化表面积: 97.02 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: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.11
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 6