4-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 700574
• 分子式: C17H17N3OS
• 平均质量: 311.40138
• 单一同位素质量: 311.10923318
• SMILES: c12C(c3oc(cc3)Sc3ccc(cc3)C)NCCc2[nH]cn1
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(o1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H17N3OS/c1-11-2-4-12(5-3-11)22-15-7-6-14(21-15)17-16-13(8-9-18-17)19-10-20-16/h2-7,10,17-18H,8-9H2,1H3,(H,19,20)
• InChIKey: SWCQRNMZQNXWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-{5-[(4-methylphenyl)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: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.028669
• LogD (pH = 7.4): 2.9509265
• Log P: 3.0139227
• 摩尔折射率: 88.7635 cm^3
• 极化性: 34.243595 Å^3
• 极化表面积: 53.85 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -2.82
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 3