N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 618544
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1cn2c(n1)scc2)Cc1cc(n[nH]1)C
• InChI: InChI=1S/C13H15N5OS/c1-8(5-10-6-9(2)16-17-10)14-12(19)11-7-18-3-4-20-13(18)15-11/h3-4,6-8H,5H2,1-2H3,(H,14,19)(H,16,17)
• InChIKey: VNZGMPHMQBZELV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8086232
• LogD (pH = 7.4): 0.8099634
• Log P: 0.8099806
• 摩尔折射率: 89.1687 cm^3
• 极化性: 28.564163 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.26
• LOG S: -3.23
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4