3-cyclopropyl-5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 479943
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(cc(c(c1)OC)SC)OC)C1CC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCc2c(C1)c(n[nH]2)C1CC1)OC
• InChI: InChI=1S/C19H25N3O2S/c1-23-16-9-18(25-3)17(24-2)8-13(16)10-22-7-6-15-14(11-22)19(21-20-15)12-4-5-12/h8-9,12H,4-7,10-11H2,1-3H3,(H,20,21)
• InChIKey: XAZKOOGHVPNFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclopropyl-5-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclopropyl-5-[2,5-dimethoxy-4-(methylthio)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7291907
• LogD (pH = 7.4): 2.8288655
• Log P: 2.8985288
• 摩尔折射率: 103.8742 cm^3
• 极化性: 39.446774 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: 3.05
• LOG S: -3.42
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6