3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[(trimethyl-1H-imidazol-2-yl)methyl]propanamide

• ChemBase编号: 484464
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(n(c(c1C)C)C)CNC(=O)CCc1c(c(n[nH]1)C)C
• Canonical SMILES: O=C(NCc1nc(c(n1C)C)C)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C15H23N5O/c1-9-10(2)18-19-13(9)6-7-15(21)16-8-14-17-11(3)12(4)20(14)5/h6-8H2,1-5H3,(H,16,21)(H,18,19)
• InChIKey: LNKKNRWXLMKTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[(trimethyl-1H-imidazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-N-[(trimethylimidazol-2-yl)methyl]propanamide
• 别名: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.66039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45375046
• LogD (pH = 7.4): 0.37774873
• Log P: 0.41914254
• 摩尔折射率: 83.5694 cm^3
• 极化性: 30.942947 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -4.04
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5