N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 371204
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1(ncc(c1)C(=O)NCc1nc2n(c1)CCS2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5O2S/c1-24-15-5-3-2-4-14(15)22-10-12(8-19-22)16(23)18-9-13-11-21-6-7-25-17(21)20-13/h2-5,8,10-11H,6-7,9H2,1H3,(H,18,23)
• InChIKey: QBTXIVGLBUWFDL-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}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.12157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7260737
• LogD (pH = 7.4): 1.7675594
• Log P: 1.7681172
• 摩尔折射率: 97.2663 cm^3
• 极化性: 36.964462 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5