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

• ChemBase编号: 623897
• 分子式: C20H19ClFN3O2
• 平均质量: 387.8351632
• 单一同位素质量: 387.11498276
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(c(c1)OC)O)Cl)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCc3c(C2)c(n[nH]3)c2cccc(c2)F)cc(c1O)Cl
• InChI: InChI=1S/C20H19ClFN3O2/c1-27-18-8-12(7-16(21)20(18)26)10-25-6-5-17-15(11-25)19(24-23-17)13-3-2-4-14(22)9-13/h2-4,7-9,26H,5-6,10-11H2,1H3,(H,23,24)
• InChIKey: AXIONPOTFCSFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-{[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.517472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0940993
• LogD (pH = 7.4): 3.6545434
• Log P: 3.7701607
• 摩尔折射率: 104.4277 cm^3
• 极化性: 40.423763 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 3.28
• LOG S: -3.82
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4