5-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 390999
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c12c(nn(c1CCN(C(=O)C(n1cnc3c1cccc3)C)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)C(n1cnc2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C19H21N5O4/c1-12(23-11-20-14-4-2-3-5-16(14)23)18(26)22-7-6-15-13(10-22)17(19(27)28)21-24(15)8-9-25/h2-5,11-12,25H,6-10H2,1H3,(H,27,28)
• InChIKey: WITXXLJWMHCHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(1,3-benzodiazol-1-yl)propanoyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[2-(1H-benzimidazol-1-yl)propanoyl]-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1302593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0291444
• LogD (pH = 7.4): -2.5054526
• Log P: -0.7262634
• 摩尔折射率: 112.0493 cm^3
• 极化性: 39.168232 Å^3
• 极化表面积: 113.48 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: 6
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.46
• 极化表面积: 113.48 Å^2
• 可自由旋转的化学键: 5