N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 484074
• 分子式: C15H15N5OS2
• 平均质量: 345.4425
• 单一同位素质量: 345.07180213
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H15N5OS2/c1-9-2-3-13(23-9)11-6-12(19-18-11)14(21)16-7-10-8-20-4-5-22-15(20)17-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,21)(H,18,19)
• InChIKey: ITOKEMZTMHLSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.988237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4780602
• LogD (pH = 7.4): 2.50889
• Log P: 2.5202396
• 摩尔折射率: 92.7167 cm^3
• 极化性: 35.55631 Å^3
• 极化表面积: 75.6 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: 0.79
• LOG S: -2.39
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4