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

• ChemBase编号: 343104
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(c2cn(nc2)C)c([nH]c1C1CN(C(=O)C1)Cc1ncccc1)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)c1nc(c([nH]1)C)c1cnn(c1)C
• InChI: InChI=1S/C18H20N6O/c1-12-17(14-8-20-23(2)9-14)22-18(21-12)13-7-16(25)24(10-13)11-15-5-3-4-6-19-15/h3-6,8-9,13H,7,10-11H2,1-2H3,(H,21,22)
• InChIKey: ONPVJKUCZUDTMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.834535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.034415577
• LogD (pH = 7.4): 0.4604648
• Log P: 0.47267464
• 摩尔折射率: 104.8011 cm^3
• 极化性: 36.80944 Å^3
• 极化表面积: 79.7 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: -0.92
• LOG S: -1.24
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4