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

• ChemBase编号: 584436
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12c(n[nH]c1CCN(C2)C1CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C1CCC1
• InChI: InChI=1S/C17H21N3O/c1-21-14-7-2-4-12(10-14)17-15-11-20(13-5-3-6-13)9-8-16(15)18-19-17/h2,4,7,10,13H,3,5-6,8-9,11H2,1H3,(H,18,19)
• InChIKey: FBQKCUFRGSSPBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.045495536
• LogD (pH = 7.4): 1.8187802
• Log P: 2.7355523
• 摩尔折射率: 84.6252 cm^3
• 极化性: 33.50919 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.27
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2