N-[2-(1H-imidazol-1-yl)-1-phenylethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 422254
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C17H15N5OS/c23-16(15-11-22-8-9-24-17(22)20-15)19-14(10-21-7-6-18-12-21)13-4-2-1-3-5-13/h1-9,11-12,14H,10H2,(H,19,23)
• InChIKey: BUMPJCJKIICMRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.309319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4134007
• LogD (pH = 7.4): 1.8778377
• Log P: 1.9445845
• 摩尔折射率: 103.3388 cm^3
• 极化性: 34.51643 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.32
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5