N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 779210
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1ccnc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H27N5O/c1-12-13(2)20-22(14(12)3)10-16(23)19-15(17(4,5)6)9-21-8-7-18-11-21/h7-8,11,15H,9-10H2,1-6H3,(H,19,23)
• InChIKey: AOQBJWZUJMGNEV-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]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.266122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1954781
• LogD (pH = 7.4): 1.6620691
• Log P: 1.7291735
• 摩尔折射率: 102.3003 cm^3
• 极化性: 34.77509 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.88
• LOG S: -3.12
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6