1-ethyl-5-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 737978
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c2nc[nH]n2)ccc1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cccc(c1)c1n[nH]cn1)C(=O)O
• InChI: InChI=1S/C18H18N6O3/c1-2-24-14-6-7-23(9-13(14)15(22-24)18(26)27)17(25)12-5-3-4-11(8-12)16-19-10-20-21-16/h3-5,8,10H,2,6-7,9H2,1H3,(H,26,27)(H,19,20,21)
• InChIKey: XHYKMWLCRWXCTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.1503525
• 摩尔折射率: 121.6487 cm^3
• 极化性: 36.55606 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1425824
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0488946
• LogD (pH = 7.4): -2.2151766

Provided by Chembridge

• Log P: 0.05
• LOG S: -3.22
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2