6-(4-chlorophenyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 324142
• 分子式: C20H20ClN5OS
• 平均质量: 413.9237
• 单一同位素质量: 413.10770897
• SMILES: n12c(C(=O)NC(c3c(nn(c3C)C)C)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2n(c1)c(cs2)C(=O)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H20ClN5OS/c1-11(18-12(2)24-25(4)13(18)3)22-19(27)17-10-28-20-23-16(9-26(17)20)14-5-7-15(21)8-6-14/h5-11H,1-4H3,(H,22,27)
• InChIKey: CCUUGVHRUAONLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.927307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.320904
• LogD (pH = 7.4): 3.3244824
• Log P: 3.3245282
• 摩尔折射率: 134.61 cm^3
• 极化性: 43.007065 Å^3
• 极化表面积: 64.22 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: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -7.1
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4