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

• ChemBase编号: 406462
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1cnn2c1n(C)cc2)C
• InChI: InChI=1S/C16H21N5OS/c1-11-5-8-23-14(11)13(19(2)3)10-17-15(22)12-9-18-21-7-6-20(4)16(12)21/h5-9,13H,10H2,1-4H3,(H,17,22)
• InChIKey: QWWYDYGALWPEOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30664733
• LogD (pH = 7.4): 1.4662606
• Log P: 2.3888454
• 摩尔折射率: 102.8594 cm^3
• 极化性: 34.50208 Å^3
• 极化表面积: 54.57 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: 2.02
• LOG S: -3.33
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 5