4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(propan-2-yl)-N-propyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 820709
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1sc(nc1C)C(C)C)Cc1nccn1C
• InChI: InChI=1S/C16H24N4OS/c1-6-8-20(10-13-17-7-9-19(13)5)16(21)14-12(4)18-15(22-14)11(2)3/h7,9,11H,6,8,10H2,1-5H3
• InChIKey: VAQDCJFCPGUJSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.793975
• LogD (pH = 7.4): 2.3249426
• Log P: 2.3426034
• 摩尔折射率: 89.2196 cm^3
• 极化性: 33.709682 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.55
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6