1-[(4-methoxyphenyl)methyl]-5-[3-(methylsulfanyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 819234
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCSC)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(nn2Cc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C19H23N3O4S/c1-26-14-5-3-13(4-6-14)11-22-16-7-9-21(17(23)8-10-27-2)12-15(16)18(20-22)19(24)25/h3-6H,7-12H2,1-2H3,(H,24,25)
• InChIKey: AIAABVZPGVHZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-5-[3-(methylsulfanyl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-5-[3-(methylsulfanyl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(4-methoxybenzyl)-5-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1316855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37270382
• LogD (pH = 7.4): -1.4878216
• Log P: 1.9689635
• 摩尔折射率: 116.114 cm^3
• 极化性: 39.815582 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.26
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7