N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 627055
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C14H16N4O2S/c1-17-5-6-18-14(17)10(8-16-18)13(19)15-9-11(20-2)12-4-3-7-21-12/h3-8,11H,9H2,1-2H3,(H,15,19)
• InChIKey: VCBABABIOTXPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.217298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.809804
• LogD (pH = 7.4): 1.8098036
• Log P: 1.8098041
• 摩尔折射率: 90.8426 cm^3
• 极化性: 30.112154 Å^3
• 极化表面积: 60.56 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: 1.33
• LOG S: -2.55
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5