3-(3-fluorophenyl)-5-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 596128
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(cc1)OC)COC)c1cc(F)ccc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O2/c1-27-14-17-10-15(6-7-21(17)28-2)12-26-9-8-20-19(13-26)22(25-24-20)16-4-3-5-18(23)11-16/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,24,25)
• InChIKey: VITCGQNOHYNJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-5-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3-fluorophenyl)-5-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3-fluorophenyl)-5-[4-methoxy-3-(methoxymethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.549645
• LogD (pH = 7.4): 3.198296
• Log P: 3.568371
• 摩尔折射率: 109.2091 cm^3
• 极化性: 42.292587 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.334186
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.88
• LOG S: -4.71
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4