2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylpentanamide dihydrochloride

• ChemBase编号: 243239
• 分子式: C11H22Cl2N4O
• 平均质量: 297.22458
• 单一同位素质量: 296.1170667
• SMILES: c1(NC(=O)C(CC(C)C)N)c([nH]nc1C)C.Cl.Cl
• Canonical SMILES: CC(CC(C(=O)Nc1c(C)n[nH]c1C)N)C.Cl.Cl
• InChI: InChI=1S/C11H20N4O.2ClH/c1-6(2)5-9(12)11(16)13-10-7(3)14-15-8(10)4;;/h6,9H,5,12H2,1-4H3,(H,13,16)(H,14,15);2*1H
• InChIKey: FBOYMKBJSPJCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylpentanamide dihydrochloride
• IUPAC传统名: 2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylpentanamide dihydrochloride
• 别名: 2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methylpentanamide dihydrochloride

登记号

• MDL号: MFCD22578627
• PubChem SID: 164299149
• PubChem CID: 71757204

理论计算性质

• Acid pKa: 11.375318
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8386447
• LogD (pH = 7.4): -0.1786348
• Log P: 0.74481624
• 摩尔折射率: 65.8768 cm^3
• 极化性: 24.4387 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.135

产品相关信息

• 纯度: 95%