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

• ChemBase编号: 681372
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5O2S/c1-24-13-4-2-3-11(7-13)15-14(9-19-21-15)16(23)18-8-12-10-22-5-6-25-17(22)20-12/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,23)(H,19,21)
• InChIKey: UIKZUJXZNZUQOV-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-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.72575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9774728
• LogD (pH = 7.4): 2.0169723
• Log P: 2.0195584
• 摩尔折射率: 97.3562 cm^3
• 极化性: 37.631763 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 0.91
• LOG S: -2.57
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5