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

• ChemBase编号: 645731
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1(cncc1)CC(NC(=O)CCc1c[nH]nc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1c[nH]nc1
• InChI: InChI=1S/C15H23N5O/c1-15(2,3)13(10-20-7-6-16-11-20)19-14(21)5-4-12-8-17-18-9-12/h6-9,11,13H,4-5,10H2,1-3H3,(H,17,18)(H,19,21)
• InChIKey: GIFXOCOQLBRAMT-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-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.2761545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.83388835
• LogD (pH = 7.4): 1.2984003
• Log P: 1.3654783
• 摩尔折射率: 82.1259 cm^3
• 极化性: 31.330278 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 0.63
• LOG S: -1.85
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7