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

• ChemBase编号: 661215
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(cc1)OC)COC)c1ccccc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-26-15-18-12-16(8-9-21(18)27-2)13-25-11-10-20-19(14-25)22(24-23-20)17-6-4-3-5-7-17/h3-9,12H,10-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: HXLLUORDTCGKGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3917886
• LogD (pH = 7.4): 3.046469
• Log P: 3.425669
• 摩尔折射率: 108.9927 cm^3
• 极化性: 42.67969 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.27
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4