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

• ChemBase编号: 579213
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cc(sc1)C(=O)C)c1c[nH]nc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C16H17N5OS/c1-10(22)15-4-11(9-23-15)7-21-3-2-13-14(8-21)20-16(19-13)12-5-17-18-6-12/h4-6,9H,2-3,7-8H2,1H3,(H,17,18)(H,19,20)
• InChIKey: QTTIQBCRRKBDPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65000695
• LogD (pH = 7.4): 1.121504
• Log P: 1.1327889
• 摩尔折射率: 101.0251 cm^3
• 极化性: 34.30789 Å^3
• 极化表面积: 77.67 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: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.19
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4