N-(4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}phenyl)acetamide

• ChemBase编号: 398655
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1n(c(cc1C)C)CCCn1c(ncc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O/c1-14-13-15(2)24(22-14)11-4-10-23-12-9-20-19(23)17-5-7-18(8-6-17)21-16(3)25/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,25)
• InChIKey: FOFCBMSEKZYZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-2-yl}phenyl)acetamide
• 别名: N-(4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.006191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3509501
• LogD (pH = 7.4): 1.9388907
• Log P: 1.9614047
• 摩尔折射率: 121.4731 cm^3
• 极化性: 37.574005 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: 2.19
• LOG S: -3.53
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6