N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 418811
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1(c(ccc1c1ccccc1)C(=O)NCc1nc2n(c1)CCS2)C
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H18N4OS/c1-21-15(13-5-3-2-4-6-13)7-8-16(21)17(23)19-11-14-12-22-9-10-24-18(22)20-14/h2-8,12H,9-11H2,1H3,(H,19,23)
• InChIKey: ZTKGSQNAGGQDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-5-phenylpyrrole-2-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.594593
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5887208
• LogD (pH = 7.4): 2.6302009
• Log P: 2.6307578
• 摩尔折射率: 96.9881 cm^3
• 极化性: 37.761837 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.96
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4