4-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-propylpyrrolidin-2-one

• ChemBase编号: 793828
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2n(cnc2c2ccccc2)C2CC(=O)N(C2)CCC)c(nn(c1)CC)C
• Canonical SMILES: CCCN1CC(CC1=O)n1cnc(c1c1cn(nc1C)CC)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-4-11-25-13-18(12-20(25)28)27-15-23-21(17-9-7-6-8-10-17)22(27)19-14-26(5-2)24-16(19)3/h6-10,14-15,18H,4-5,11-13H2,1-3H3
• InChIKey: WULBOTULBZPUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-propylpyrrolidin-2-one
• IUPAC传统名: 4-[5-(1-ethyl-3-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]-1-propylpyrrolidin-2-one
• 别名: 4-[5-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-propylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.596207
• LogD (pH = 7.4): 2.715953
• Log P: 2.7177703
• 摩尔折射率: 121.3043 cm^3
• 极化性: 44.62634 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.9
• LOG S: -4.43
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6