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

• ChemBase编号: 690191
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(cc1)F)C)COc1ccccc1
• Canonical SMILES: Fc1ccc(cc1C)CN1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C21H22FN3O/c1-15-11-16(7-8-19(15)22)12-25-10-9-20-18(13-25)21(24-23-20)14-26-17-5-3-2-4-6-17/h2-8,11H,9-10,12-14H2,1H3,(H,23,24)
• InChIKey: CIQDDWCVCOQYST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.30682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9036872
• LogD (pH = 7.4): 3.5739164
• Log P: 3.978885
• 摩尔折射率: 102.0094 cm^3
• 极化性: 38.331165 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: 4.23
• LOG S: -4.36
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5