4-methyl-5-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 724091
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cscc1)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1CN1CCc2c(C1c1cscc1)nc[nH]2
• InChI: InChI=1S/C15H17N5S/c1-10-13(18-8-16-10)6-20-4-2-12-14(19-9-17-12)15(20)11-3-5-21-7-11/h3,5,7-9,15H,2,4,6H2,1H3,(H,16,18)(H,17,19)
• InChIKey: HQBIJRPOGYWDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 4-methyl-5-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• 别名: 5-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(3-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.90658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5957123
• LogD (pH = 7.4): 0.883263
• Log P: 0.98307836
• 摩尔折射率: 83.8309 cm^3
• 极化性: 31.641851 Å^3
• 极化表面积: 60.6 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: 0.2
• LOG S: -1.86
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3