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

• ChemBase编号: 707122
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2nc(C3CN(C(=O)C3)CC=C)[nH]c2)c(nn(c1C)CC)C
• Canonical SMILES: C=CCN1CC(CC1=O)c1[nH]cc(n1)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H23N5O/c1-5-7-21-10-13(8-15(21)23)17-18-9-14(19-17)16-11(3)20-22(6-2)12(16)4/h5,9,13H,1,6-8,10H2,2-4H3,(H,18,19)
• InChIKey: ZHZIMFFRRKBROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-imidazol-2-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-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: 12.480504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9052502
• LogD (pH = 7.4): 1.1006198
• Log P: 1.10383
• 摩尔折射率: 101.3704 cm^3
• 极化性: 35.16132 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.54
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5