4-cyano-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 689300
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NC(C(C)(C)C)Cn1cncc1)C
• InChI: InChI=1S/C16H21N5O/c1-16(2,3)14(10-21-6-5-18-11-21)19-15(22)13-7-12(8-17)9-20(13)4/h5-7,9,11,14H,10H2,1-4H3,(H,19,22)
• InChIKey: RTHXSUHNPAXTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methylpyrrole-2-carboxamide
• 别名: 4-cyano-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.244263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1847707
• LogD (pH = 7.4): 1.6491418
• Log P: 1.7162176
• 摩尔折射率: 85.0407 cm^3
• 极化性: 31.93255 Å^3
• 极化表面积: 75.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.09
• 极化表面积: 75.64 Å^2
• 可自由旋转的化学键: 5