5-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 722853
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c12c([nH]nc1CCOC)CCN(C2)Cc1cc(c(cc1)C)F
• Canonical SMILES: COCCc1n[nH]c2c1CN(CC2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H22FN3O/c1-12-3-4-13(9-15(12)18)10-21-7-5-16-14(11-21)17(20-19-16)6-8-22-2/h3-4,9H,5-8,10-11H2,1-2H3,(H,19,20)
• InChIKey: SYIRQHHIKHMRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methoxyethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3-fluoro-4-methylbenzyl)-3-(2-methoxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.631191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44897184
• LogD (pH = 7.4): 2.1198287
• Log P: 2.5248725
• 摩尔折射率: 87.2001 cm^3
• 极化性: 32.367256 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.05
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5