1-{5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 355121
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1sc(cc1)C(=O)C)C2
• Canonical SMILES: COc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H19N3O3S/c1-12(24)17-6-7-18(27-17)20(25)23-9-8-15-16(11-23)22-19(21-15)13-4-3-5-14(10-13)26-2/h3-7,10H,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: GMPHYCRXYFKPEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.678589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9437082
• LogD (pH = 7.4): 2.1563668
• Log P: 2.1599686
• 摩尔折射率: 113.9141 cm^3
• 极化性: 39.580128 Å^3

Provided by Chembridge

• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.77