N,6-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 576714
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1ccs2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H17N5OS/c1-12-16(23-8-9-25-18(23)20-12)17(24)22(2)11-14-10-19-21-15(14)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,21)
• InChIKey: AYUDIJPGFTVUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N,6-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.470765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2034082
• LogD (pH = 7.4): 2.2043355
• Log P: 2.2043474
• 摩尔折射率: 109.9174 cm^3
• 极化性: 37.603363 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: 3.43
• LOG S: -4.68
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4