1-(2-methoxyphenyl)-4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 514263
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(c2cn(nc2)C)c([nH]c1C1CN(C(=O)C1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)c1nc(c([nH]1)C)c1cnn(c1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-18(14-9-20-23(2)10-14)22-19(21-12)13-8-17(25)24(11-13)15-6-4-5-7-16(15)26-3/h4-7,9-10,13H,8,11H2,1-3H3,(H,21,22)
• InChIKey: CLHZHQGSVADVQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.834211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89548135
• LogD (pH = 7.4): 1.3727154
• Log P: 1.3846892
• 摩尔折射率: 109.1084 cm^3
• 极化性: 38.375557 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.17
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4