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

• ChemBase编号: 521832
• 分子式: C20H20ClN5OS
• 平均质量: 413.9237
• 单一同位素质量: 413.10770897
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN5OS/c1-13-10-14(2)26(24-13)9-5-8-22-19(27)18-12-28-20-23-17(11-25(18)20)15-6-3-4-7-16(15)21/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,22,27)
• InChIKey: CFMZXEVVNWLSLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0406716
• LogD (pH = 7.4): 3.045104
• Log P: 3.0451608
• 摩尔折射率: 134.533 cm^3
• 极化性: 43.103138 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: 4.71
• LOG S: -7.57
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6