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

• ChemBase编号: 523026
• 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(Cn1nc(cc1C)C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC(Cn1nc(cc1C)C)C)C
• InChI: InChI=1S/C17H28N6O/c1-7-22-15(6)17(14(5)21-22)19-16(24)9-18-12(3)10-23-13(4)8-11(2)20-23/h8,12,18H,7,9-10H2,1-6H3,(H,19,24)
• InChIKey: KCZBNHONTUMZOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.434859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8756269
• LogD (pH = 7.4): -0.16048723
• Log P: 0.8120937
• 摩尔折射率: 119.6009 cm^3
• 极化性: 36.04958 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: 0.17
• LOG S: -3.08
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7