2-{[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylpyridine

• ChemBase编号: 859609
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncc(cc1)CC)COc1cc(Cl)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1)c(n[nH]2)COc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN4O/c1-2-15-6-7-17(23-11-15)12-26-9-8-20-19(13-26)21(25-24-20)14-27-18-5-3-4-16(22)10-18/h3-7,10-11H,2,8-9,12-14H2,1H3,(H,24,25)
• InChIKey: MKOBBTRPEDRIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylpyridine
• IUPAC传统名: 2-{[3-(3-chlorophenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylpyridine
• 别名: 3-[(3-chlorophenoxy)methyl]-5-[(5-ethyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.306787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0778043
• LogD (pH = 7.4): 3.5499773
• Log P: 3.7485957
• 摩尔折射率: 108.5197 cm^3
• 极化性: 41.488194 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -3.07
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6