N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 845609
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1cnn2c1n(C)cc2)Cc1sccc1C
• InChI: InChI=1S/C14H16N4OS/c1-10-4-7-20-12(10)9-17(3)14(19)11-8-15-18-6-5-16(2)13(11)18/h4-8H,9H2,1-3H3
• InChIKey: XLMFQASNTBCWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N,1-dimethyl-N-[(3-methyl-2-thienyl)methyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5341098
• LogD (pH = 7.4): 2.53411
• Log P: 2.53411
• 摩尔折射率: 90.0668 cm^3
• 极化性: 29.303644 Å^3
• 极化表面积: 42.54 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: 2
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.86
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 3