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

• ChemBase编号: 568320
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(ncc1)Cl)C1CCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C16H17ClN4O/c17-14-8-11(4-6-18-14)16(22)21-7-5-13-12(9-21)15(20-19-13)10-2-1-3-10/h4,6,8,10H,1-3,5,7,9H2,(H,19,20)
• InChIKey: JCHNSRQTQUHWGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.992936
• LogD (pH = 7.4): 1.9933625
• Log P: 1.993368
• 摩尔折射率: 86.8282 cm^3
• 极化性: 31.98109 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2