2-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propyl-1H-imidazole

• ChemBase编号: 752190
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: C1(N(Cc2c(ccs2)C)CCc2c1nc[nH]2)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1N(CCc2c1nc[nH]2)Cc1sccc1C
• InChI: InChI=1S/C18H23N5S/c1-3-7-22-9-6-19-18(22)17-16-14(20-12-21-16)4-8-23(17)11-15-13(2)5-10-24-15/h5-6,9-10,12,17H,3-4,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: UWQFZQSWLLCDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{5-[(3-methylthiophen-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propylimidazole
• 别名: 5-[(3-methyl-2-thienyl)methyl]-4-(1-propyl-1H-imidazol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.902501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9169714
• LogD (pH = 7.4): 3.003148
• Log P: 3.0581193
• 摩尔折射率: 97.8337 cm^3
• 极化性: 37.075085 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.26
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5