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

• ChemBase编号: 658330
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H21N3O2/c1-23-14-7-3-6-13(10-14)17-15-11-21(9-8-16(15)19-20-17)18(22)12-4-2-5-12/h3,6-7,10,12H,2,4-5,8-9,11H2,1H3,(H,19,20)
• InChIKey: GURAWYMLYGTUFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2765963
• LogD (pH = 7.4): 2.2766771
• Log P: 2.2766783
• 摩尔折射率: 89.0844 cm^3
• 极化性: 35.08166 Å^3
• 极化表面积: 58.22 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: 1.55
• LOG S: -3.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2