1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 768317
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1cscc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cc1cscc1
• InChI: InChI=1S/C15H15N5OS/c21-14(5-10-2-4-22-9-10)20-3-1-12-13(8-20)19-15(18-12)11-6-16-17-7-11/h2,4,6-7,9H,1,3,5,8H2,(H,16,17)(H,18,19)
• InChIKey: LUKSPAVCXMLPTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6697672
• LogD (pH = 7.4): 0.77780616
• Log P: 0.779463
• 摩尔折射率: 95.2187 cm^3
• 极化性: 32.16905 Å^3
• 极化表面积: 77.67 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: 1.2
• LOG S: -2.51
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3