N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 837896
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1nc2n(c1)ccs2)C
• InChI: InChI=1S/C15H19N5OS/c1-4-20-11(3)12(10(2)18-20)5-6-16-14(21)13-9-19-7-8-22-15(19)17-13/h7-9H,4-6H2,1-3H3,(H,16,21)
• InChIKey: VGPRKCWMLJNRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.256032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3797833
• LogD (pH = 7.4): 1.3821213
• Log P: 1.3821512
• 摩尔折射率: 109.8763 cm^3
• 极化性: 32.072033 Å^3
• 极化表面积: 64.22 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: 2.75
• LOG S: -3.86
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5