N-ethyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 660417
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1ccncc1)CC)C
• Canonical SMILES: CCN(C(=O)C(n1ccnc1C(C)C)C)Cc1ccncc1
• InChI: InChI=1S/C17H24N4O/c1-5-20(12-15-6-8-18-9-7-15)17(22)14(4)21-11-10-19-16(21)13(2)3/h6-11,13-14H,5,12H2,1-4H3
• InChIKey: ZSPGSTUXWLGAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-2-(2-isopropylimidazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-ethyl-2-(2-isopropyl-1H-imidazol-1-yl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93551475
• LogD (pH = 7.4): 1.8615748
• Log P: 1.9958044
• 摩尔折射率: 86.95 cm^3
• 极化性: 33.53546 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: 1.18
• LOG S: -1.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6