5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 345836
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c12c(n[nH]c2CCN(C(=O)c2[nH]nnc2)C1)C1CCC1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C13H16N6O/c20-13(11-6-14-18-16-11)19-5-4-10-9(7-19)12(17-15-10)8-2-1-3-8/h6,8H,1-5,7H2,(H,15,17)(H,14,16,18)
• InChIKey: AIWFOKIQVHMXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3H-1,2,3-triazole
• 别名: 3-cyclobutyl-5-(1H-1,2,3-triazol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 6.1269956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14014137
• LogD (pH = 7.4): -0.90162987
• Log P: 0.23012784
• 摩尔折射率: 75.0409 cm^3
• 极化性: 26.920275 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.34
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2