N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 532529
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Cn1c(ncc1)c1ccccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-14-11-16(3)24(22-14)12-15(2)21-18(25)13-23-10-9-20-19(23)17-7-5-4-6-8-17/h4-11,15H,12-13H2,1-3H3,(H,21,25)
• InChIKey: FSXWUQVLAIJPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.237853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4096768
• LogD (pH = 7.4): 1.9563026
• Log P: 1.9750264
• 摩尔折射率: 118.967 cm^3
• 极化性: 37.748287 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: 1.9
• LOG S: -3.28
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6