4-[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 463326
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c2nc(C3CN(C(=O)C3)CC(C)C)[nH]c2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1c[nH]c(n1)C1CC(=O)N(C1)CC(C)C)C
• InChI: InChI=1S/C18H27N5O/c1-5-6-23-11-15(13(4)21-23)16-8-19-18(20-16)14-7-17(24)22(10-14)9-12(2)3/h8,11-12,14H,5-7,9-10H2,1-4H3,(H,19,20)
• InChIKey: ADJRQDVVFRFIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3-methyl-1-propylpyrazol-4-yl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 1-isobutyl-4-[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.425899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7401658
• LogD (pH = 7.4): 1.9366074
• Log P: 1.9398444
• 摩尔折射率: 105.3262 cm^3
• 极化性: 37.32455 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.08
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6