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

• ChemBase编号: 519184
• 分子式: C15H22N4OS2
• 平均质量: 338.49138
• 单一同位素质量: 338.12350334
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C15H22N4OS2/c1-9(2)15-19-11(4)13(22-15)14(20)16-5-6-21-7-12-10(3)17-8-18-12/h8-9H,5-7H2,1-4H3,(H,16,20)(H,17,18)
• InChIKey: WRVDNUAOQVZAHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.683196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.74797624
• LogD (pH = 7.4): 1.4774178
• Log P: 1.5268095
• 摩尔折射率: 92.6247 cm^3
• 极化性: 34.947575 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: 1.8
• LOG S: -3.2
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7