1-tert-butyl-4-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 367199
• 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)C(C)(C)C)[nH]c2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1c[nH]c(n1)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C18H27N5O/c1-7-23-12(3)16(11(2)21-23)14-9-19-17(20-14)13-8-15(24)22(10-13)18(4,5)6/h9,13H,7-8,10H2,1-6H3,(H,19,20)
• InChIKey: XHTWRYLYPDLDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.480499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2279614
• LogD (pH = 7.4): 1.4233296
• Log P: 1.4265398
• 摩尔折射率: 106.0133 cm^3
• 极化性: 37.244316 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: 0.54
• LOG S: -4.09
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4