1-(2-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)imidazolidin-2-one

• ChemBase编号: 556330
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2n(ccn2)CCN2C(=O)NCC2)c(n2nccc2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1CCN1CCNC1=O)n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-14-3-4-16(24-8-2-5-21-24)15(13-14)17-19-6-9-22(17)11-12-23-10-7-20-18(23)25/h2-6,8-9,13H,7,10-12H2,1H3,(H,20,25)
• InChIKey: KGAWFGLWASJYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{2-[5-methyl-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}ethyl)imidazolidin-2-one
• 别名: 1-(2-{2-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.8082285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1764312
• LogD (pH = 7.4): 1.6527133
• Log P: 1.6666064
• 摩尔折射率: 106.3087 cm^3
• 极化性: 37.071938 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.95
• LOG S: -3.32
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5