3-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 614317
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: c1(n(cnn1)C)Sc1oc(C2c3nc[nH]c3CCN2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H14N6OS/c1-19-7-17-18-13(19)21-10-3-2-9(20-10)12-11-8(4-5-14-12)15-6-16-11/h2-3,6-7,12,14H,4-5H2,1H3,(H,15,16)
• InChIKey: UPMYJAVLSJVCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}furan-2-yl)sulfanyl]-4-methyl-1,2,4-triazole
• 别名: 4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.918434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6432464
• LogD (pH = 7.4): 0.26798937
• Log P: 0.3295056
• 摩尔折射率: 81.2633 cm^3
• 极化性: 30.24372 Å^3
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -0.99
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 3