N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 417182
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c12n(cc(n1)CCNC(=O)c1n[nH]c(c1)c1ccc(cc1)C)ccs2
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H17N5OS/c1-12-2-4-13(5-3-12)15-10-16(22-21-15)17(24)19-7-6-14-11-23-8-9-25-18(23)20-14/h2-5,8-11H,6-7H2,1H3,(H,19,24)(H,21,22)
• InChIKey: QERVWIAAQFIKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.1005535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6616867
• LogD (pH = 7.4): 2.6726038
• Log P: 2.681207
• 摩尔折射率: 109.6476 cm^3
• 极化性: 37.597923 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.21
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5