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

• ChemBase编号: 658907
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5O2S/c1-24-15-5-3-2-4-12(15)13-8-14(21-20-13)16(23)18-9-11-10-22-6-7-25-17(22)19-11/h2-5,8,10H,6-7,9H2,1H3,(H,18,23)(H,20,21)
• InChIKey: RIVFZALWMNQXMM-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-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(2-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.178134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8974242
• LogD (pH = 7.4): 1.9320004
• Log P: 1.9395596
• 摩尔折射率: 97.2337 cm^3
• 极化性: 37.636063 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: 2.11
• LOG S: -3.59
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5