6-(2-chlorophenyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 534847
• 分子式: C19H16ClN5OS
• 平均质量: 397.88124
• 单一同位素质量: 397.07640884
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1Cl)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H16ClN5OS/c20-13-6-2-1-4-11(13)16-9-25-17(10-27-19(25)22-16)18(26)21-8-15-12-5-3-7-14(12)23-24-15/h1-2,4,6,9-10H,3,5,7-8H2,(H,21,26)(H,23,24)
• InChIKey: AKIGTCYSQKGFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.710683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3050635
• LogD (pH = 7.4): 3.3065774
• Log P: 3.3065968
• 摩尔折射率: 117.6245 cm^3
• 极化性: 40.54315 Å^3
• 极化表面积: 75.08 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: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -6.58
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4