N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 378377
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C17H15N5OS/c1-21(16(23)15-11-22-7-8-24-17(22)18-15)10-13-9-14(20-19-13)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,20)
• InChIKey: PNDUBWYNOMYQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.114527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4586663
• LogD (pH = 7.4): 2.4588253
• Log P: 2.4588275
• 摩尔折射率: 104.9539 cm^3
• 极化性: 35.839924 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.69
• LOG S: -3.96
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4