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

• ChemBase编号: 850442
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(c(c1C)CC(=O)N(CCCc1n(ccn1)C)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)CCCc1nccn1C
• InChI: InChI=1S/C21H27N5O/c1-16-19(17(2)26(23-16)18-9-6-5-7-10-18)15-21(27)25(4)13-8-11-20-22-12-14-24(20)3/h5-7,9-10,12,14H,8,11,13,15H2,1-4H3
• InChIKey: YJPNCUSNROETBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3622097
• LogD (pH = 7.4): 2.0581105
• Log P: 2.0966733
• 摩尔折射率: 108.3296 cm^3
• 极化性: 41.35613 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.54
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7