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

• ChemBase编号: 795609
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c12nc(cn1ccs2)C(NC(=O)c1cc(n[nH]1)c1n(ccc1)C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C16H16N6OS/c1-10(13-9-22-6-7-24-16(22)18-13)17-15(23)12-8-11(19-20-12)14-4-3-5-21(14)2/h3-10H,1-2H3,(H,17,23)(H,19,20)
• InChIKey: RRNBVJZSCAKSLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.367873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7143967
• LogD (pH = 7.4): 1.7184515
• Log P: 1.7230985
• 摩尔折射率: 103.9339 cm^3
• 极化性: 35.31597 Å^3
• 极化表面积: 80.01 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: 2.68
• LOG S: -3.97
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 4