N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}acetamide

• ChemBase编号: 661354
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC(c1nccn1C)C(C)C)C
• InChI: InChI=1S/C17H28N6O/c1-7-23-13(5)16(12(4)21-23)20-14(24)10-19-15(11(2)3)17-18-8-9-22(17)6/h8-9,11,15,19H,7,10H2,1-6H3,(H,20,24)
• InChIKey: XDRCNWLYWYTFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[2-methyl-1-(1-methylimidazol-2-yl)propyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.431372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26175353
• LogD (pH = 7.4): 1.063408
• Log P: 1.1941113
• 摩尔折射率: 107.7291 cm^3
• 极化性: 36.20997 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.8
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7