N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 602794
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(cncc1)CC(NC(=O)CCc1ccncc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1ccncc1
• InChI: InChI=1S/C17H24N4O/c1-17(2,3)15(12-21-11-10-19-13-21)20-16(22)5-4-14-6-8-18-9-7-14/h6-11,13,15H,4-5,12H2,1-3H3,(H,20,22)
• InChIKey: MRPFUVUNCHKZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(pyridin-4-yl)propanamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.411444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.195609
• LogD (pH = 7.4): 1.7748048
• Log P: 1.8436219
• 摩尔折射率: 86.2816 cm^3
• 极化性: 33.61691 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.04
• LOG S: -0.98
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7