5-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1-methylpyrrolidin-2-one

• ChemBase编号: 738146
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(cc1C)C)c1cc(c2n(CC3N(C(=O)CC3)C)ccn2)ccc1
• Canonical SMILES: O=C1CCC(N1C)Cn1ccnc1c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N5O/c1-14-11-15(2)25(22-14)17-6-4-5-16(12-17)20-21-9-10-24(20)13-18-7-8-19(26)23(18)3/h4-6,9-12,18H,7-8,13H2,1-3H3
• InChIKey: OLNQPAOYTJBIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1-methylpyrrolidin-2-one
• IUPAC传统名: 5-({2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]imidazol-1-yl}methyl)-1-methylpyrrolidin-2-one
• 别名: 5-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4759988
• LogD (pH = 7.4): 2.0325902
• Log P: 2.052281
• 摩尔折射率: 111.9698 cm^3
• 极化性: 39.542347 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4