N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-propylpropanamide

• ChemBase编号: 863850
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1n(ccn1)C)CCC)C
• Canonical SMILES: CCCN(C(=O)C(n1ccnc1C(C)C)C)Cc1nccn1C
• InChI: InChI=1S/C17H27N5O/c1-6-9-21(12-15-18-7-10-20(15)5)17(23)14(4)22-11-8-19-16(22)13(2)3/h7-8,10-11,13-14H,6,9,12H2,1-5H3
• InChIKey: GKFDRGYULIKGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-propylpropanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylpropanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4149771
• LogD (pH = 7.4): 1.764092
• Log P: 1.9143717
• 摩尔折射率: 90.8094 cm^3
• 极化性: 34.85615 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.43
• LOG S: -2.74
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7