1-(4-{5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 393810
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cn(nc2)CC)cc(sc1)C(=O)C
• Canonical SMILES: CCn1ncc(c1)CN1CCc2c(C1c1csc(c1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C18H21N5OS/c1-3-23-9-13(7-21-23)8-22-5-4-15-17(20-11-19-15)18(22)14-6-16(12(2)24)25-10-14/h6-7,9-11,18H,3-5,8H2,1-2H3,(H,19,20)
• InChIKey: XLOHCNNHVDIFRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.933921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7655756
• LogD (pH = 7.4): 1.4815439
• Log P: 1.524932
• 摩尔折射率: 110.246 cm^3
• 极化性: 37.23383 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5