5-cyclobutyl-3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 364751
• 分子式: C20H21N3
• 平均质量: 303.40084
• 单一同位素质量: 303.17354769
• SMILES: c12c(n[nH]c1CCN(C2)C1CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: C1CC(C1)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3/c1-2-9-16-14(5-1)6-3-10-17(16)20-18-13-23(15-7-4-8-15)12-11-19(18)21-22-20/h1-3,5-6,9-10,15H,4,7-8,11-13H2,(H,21,22)
• InChIKey: JBEYLTALOJIVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-cyclobutyl-3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-cyclobutyl-3-(1-naphthyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.311872
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2194692
• LogD (pH = 7.4): 2.9935038
• Log P: 3.8827004
• 摩尔折射率: 94.6122 cm^3
• 极化性: 38.64636 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.32
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2