5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 830867
• 分子式: C12H15N5O3S
• 平均质量: 309.3442
• 单一同位素质量: 309.08956037
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1nc(on1)CN1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C12H15N5O3S/c1-21-5-10-15-11(20-16-10)4-17-3-8-7(13-6-14-8)2-9(17)12(18)19/h6,9H,2-5H2,1H3,(H,13,14)(H,18,19)
• InChIKey: FQHCGCTUYAJDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7018993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5202342
• LogD (pH = 7.4): -2.719463
• Log P: -1.4414777
• 摩尔折射率: 77.821 cm^3
• 极化性: 29.240658 Å^3
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.07
• LOG S: -4.78
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5