N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 683930
• 分子式: C11H15N7OS
• 平均质量: 293.3481
• 单一同位素质量: 293.10587914
• SMILES: c12C(C(=O)NCCSc3[nH]nnc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H15N7OS/c19-11(13-3-4-20-8-5-16-18-17-8)10-9-7(1-2-12-10)14-6-15-9/h5-6,10,12H,1-4H2,(H,13,19)(H,14,15)(H,16,17,18)
• InChIKey: RJTOYRFKMZRTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.6372485
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4228256
• LogD (pH = 7.4): -1.4989669
• Log P: -1.4978154
• 摩尔折射率: 76.0839 cm^3
• 极化性: 28.77475 Å^3
• 极化表面积: 111.38 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: 5
• 质子供体: 4
• Log P: -1.96
• LOG S: -0.98
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 5