2-(2-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)-1,3-thiazole

• ChemBase编号: 567371
• 分子式: C18H17N5S2
• 平均质量: 367.49108
• 单一同位素质量: 367.09253757
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cscc1)Cc1n(c2nccs2)ccc1
• Canonical SMILES: s1ccc(c1)C1N(CCc2c1nc[nH]2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H17N5S2/c1-2-14(23(6-1)18-19-5-9-25-18)10-22-7-3-15-16(21-12-20-15)17(22)13-4-8-24-11-13/h1-2,4-6,8-9,11-12,17H,3,7,10H2,(H,20,21)
• InChIKey: MUMDJDFRRCLMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)-1,3-thiazole
• IUPAC传统名: 2-(2-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrrol-1-yl)-1,3-thiazole
• 别名: 5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-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: 12.938593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3485174
• LogD (pH = 7.4): 3.2165642
• Log P: 3.2747397
• 摩尔折射率: 110.7187 cm^3
• 极化性: 38.155514 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.9
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4