N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 656511
• 分子式: C15H16N4OS3
• 平均质量: 364.50874
• 单一同位素质量: 364.04862415
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H16N4OS3/c1-10-11(18-9-17-10)7-21-6-4-16-14(20)12-8-23-15(19-12)13-3-2-5-22-13/h2-3,5,8-9H,4,6-7H2,1H3,(H,16,20)(H,17,18)
• InChIKey: CXGJNKZEOHWIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.045696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3054062
• LogD (pH = 7.4): 2.0347908
• Log P: 2.0841818
• 摩尔折射率: 106.2265 cm^3
• 极化性: 36.702496 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7