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

• ChemBase编号: 743027
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c2nc(C3CN(C(=O)C3)CC(C)C)[nH]c2)c(nn(c1C)C)C
• Canonical SMILES: CC(CN1CC(CC1=O)c1[nH]cc(n1)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H25N5O/c1-10(2)8-22-9-13(6-15(22)23)17-18-7-14(19-17)16-11(3)20-21(5)12(16)4/h7,10,13H,6,8-9H2,1-5H3,(H,18,19)
• InChIKey: XXOBIXBTXJKXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-[4-(trimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methylpropyl)-4-[4-(trimethylpyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-isobutyl-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: 12.481604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0614136
• LogD (pH = 7.4): 1.2568638
• Log P: 1.2600754
• 摩尔折射率: 101.2033 cm^3
• 极化性: 35.401863 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -3.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4