2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide

• ChemBase编号: 711654
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(C(C(=O)N(CCCc2c([nH]nc2C)C)C)N)c([nH]nc1C)C
• Canonical SMILES: CN(C(=O)C(c1c(C)[nH]nc1C)N)CCCc1c(C)[nH]nc1C
• InChI: InChI=1S/C16H26N6O/c1-9-13(10(2)19-18-9)7-6-8-22(5)16(23)15(17)14-11(3)20-21-12(14)4/h15H,6-8,17H2,1-5H3,(H,18,19)(H,20,21)
• InChIKey: PQRIXJWHLZUVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.741433
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7006724
• LogD (pH = 7.4): -0.13235323
• Log P: 0.15729733
• 摩尔折射率: 92.8027 cm^3
• 极化性: 34.37347 Å^3
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.43
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 6