N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 495986
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)C(N1C(=O)CCC1)C)C
• Canonical SMILES: CN(C(=O)C(N1CCCC1=O)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C17H28N4O2/c1-11(2)21-13(4)15(12(3)18-21)10-19(6)17(23)14(5)20-9-7-8-16(20)22/h11,14H,7-10H2,1-6H3
• InChIKey: HJINPKOUXPHVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5860568
• LogD (pH = 7.4): 0.5878486
• Log P: 0.5878715
• 摩尔折射率: 101.7733 cm^3
• 极化性: 34.37902 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.75
• LOG S: -2.18
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5