(2S)-2-hydroxy-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]butanoic acid

• ChemBase编号: 840760
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC[C@@H](C(=O)O)O
• Canonical SMILES: Cc1nn(cc1C(=O)NCC[C@@H](C(=O)O)O)CCC
• InChI: InChI=1S/C12H19N3O4/c1-3-6-15-7-9(8(2)14-15)11(17)13-5-4-10(16)12(18)19/h7,10,16H,3-6H2,1-2H3,(H,13,17)(H,18,19)/t10-/m0/s1
• InChIKey: ADVFDRZTPVBOCU-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]butanoic acid
• IUPAC传统名: (2S)-2-hydroxy-4-[(3-methyl-1-propylpyrazol-4-yl)formamido]butanoic acid
• 别名: (2S)-2-hydroxy-4-{[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}butanoic acid

理论计算性质

JChem

• Acid pKa: 3.2634952
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.715881
• LogD (pH = 7.4): -3.8965333
• Log P: -0.7139722
• 摩尔折射率: 79.7882 cm^3
• 极化性: 25.814482 Å^3
• 极化表面积: 104.45 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: 5
• 质子供体: 3
• Log P: 0.36
• LOG S: -1.47
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7