1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine

• ChemBase编号: 592226
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C17H25N5OS/c1-12(2)16-19-13(3)15(24-16)17(23)22-9-7-21(8-10-22)11-14-18-5-6-20(14)4/h5-6,12H,7-11H2,1-4H3
• InChIKey: BJKMXHAWONBXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73736167
• LogD (pH = 7.4): 1.2915
• Log P: 1.3103926
• 摩尔折射率: 95.9971 cm^3
• 极化性: 36.354565 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 0.7
• LOG S: -2.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4