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

• ChemBase编号: 506909
• 分子式: C14H19ClN4O
• 平均质量: 294.77986
• 单一同位素质量: 294.12473893
• SMILES: c1(C(=O)NC(Cn2cncc2)C(C)(C)C)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C14H19ClN4O/c1-14(2,3)12(8-19-5-4-16-9-19)18-13(20)11-6-10(15)7-17-11/h4-7,9,12,17H,8H2,1-3H3,(H,18,20)
• InChIKey: WUDIWUGLNWBZHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.158997
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.709043
• LogD (pH = 7.4): 2.1734068
• Log P: 2.2404902
• 摩尔折射率: 79.2272 cm^3
• 极化性: 30.237057 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.57
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5