N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 518729
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C17H19N5O/c1-12-11-13(2)22(21-12)10-9-20-17(23)15-6-4-3-5-14(15)16-18-7-8-19-16/h3-8,11H,9-10H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: SLUVZRLIRMZZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-(1H-imidazol-2-yl)benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.355606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9451778
• LogD (pH = 7.4): 1.4953513
• Log P: 1.5143749
• 摩尔折射率: 110.8231 cm^3
• 极化性: 33.85111 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.15
• LOG S: -2.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5