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

• ChemBase编号: 596060
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2nc(C3CN(C(=O)C3)Cc3ncccc3)[nH]c2)c(nn(c1C)C)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)c1[nH]cc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H22N6O/c1-12-18(13(2)24(3)23-12)16-9-21-19(22-16)14-8-17(26)25(10-14)11-15-6-4-5-7-20-15/h4-7,9,14H,8,10-11H2,1-3H3,(H,21,22)
• InChIKey: WXMLYIVMZITJSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.481598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38769868
• LogD (pH = 7.4): 0.6006058
• Log P: 0.6040448
• 摩尔折射率: 109.3926 cm^3
• 极化性: 38.57034 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: -0.95
• LOG S: -1.81
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4