3-cyclobutyl-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 446798
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(n[nH]c1CCN(C2)CC1=Cc2c(OC1)c(OC)ccc2)C1CCC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C21H25N3O2/c1-25-19-7-3-6-16-10-14(13-26-21(16)19)11-24-9-8-18-17(12-24)20(23-22-18)15-4-2-5-15/h3,6-7,10,15H,2,4-5,8-9,11-13H2,1H3,(H,22,23)
• InChIKey: FAZSYBOUQDGETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclobutyl-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclobutyl-5-[(8-methoxy-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97255844
• LogD (pH = 7.4): 2.535781
• Log P: 2.8059633
• 摩尔折射率: 103.8303 cm^3
• 极化性: 39.190895 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.62
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4