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

• ChemBase编号: 665776
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1sc(nc1C)CCNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C14H17N5OS/c1-9-10(2)21-12(17-9)4-5-15-13(20)11-8-16-19-7-6-18(3)14(11)19/h6-8H,4-5H2,1-3H3,(H,15,20)
• InChIKey: TWADOGRVJNEQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.252341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6291646
• LogD (pH = 7.4): 1.6303189
• Log P: 1.6303341
• 摩尔折射率: 92.1216 cm^3
• 极化性: 30.216867 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.7
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4