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

• ChemBase编号: 511728
• 分子式: C23H19N5OS
• 平均质量: 413.49486
• 单一同位素质量: 413.13103125
• SMILES: n12c(C(=O)NC(Cn3nccc3)c3ccccc3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C23H19N5OS/c29-22(25-19(14-27-13-7-12-24-27)17-8-3-1-4-9-17)21-16-30-23-26-20(15-28(21)23)18-10-5-2-6-11-18/h1-13,15-16,19H,14H2,(H,25,29)
• InChIKey: HTZHRWFQSZXOME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.073331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8327153
• LogD (pH = 7.4): 3.8344429
• Log P: 3.834465
• 摩尔折射率: 139.4044 cm^3
• 极化性: 45.441715 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.13
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6