3-({[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}(ethyl)amino)propanoic acid hydrochloride

• ChemBase编号: 277158
• 分子式: C12H21ClN4O3
• 平均质量: 304.77314
• 单一同位素质量: 304.13021823
• SMILES: c1(c([nH]nc1C)C)NC(=O)CN(CCC(=O)O)CC.Cl
• Canonical SMILES: CCN(CC(=O)Nc1c(C)n[nH]c1C)CCC(=O)O.Cl
• InChI: InChI=1S/C12H20N4O3.ClH/c1-4-16(6-5-11(18)19)7-10(17)13-12-8(2)14-15-9(12)3;/h4-7H2,1-3H3,(H,13,17)(H,14,15)(H,18,19);1H
• InChIKey: YTNMSEQANXTEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}(ethyl)amino)propanoic acid hydrochloride
• IUPAC传统名: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}(ethyl)amino)propanoic acid hydrochloride
• 别名: 3-({[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}(ethyl)amino)propanoic acid hydrochloride

登记号

• MDL号: MFCD19982361
• PubChem SID: 164333068
• PubChem CID: 53531887

理论计算性质

• Acid pKa: 2.3222692
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9098067
• LogD (pH = 7.4): -3.0638382
• Log P: -2.9131303
• 摩尔折射率: 73.3112 cm^3
• 极化性: 26.85945 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -2.418

产品相关信息

• 纯度: 95%