(2R,3S)-3-hydroxy-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]butanoic acid

• ChemBase编号: 422782
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: c1(C(=O)N[C@@H](C(=O)O)[C@@H](O)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N[C@@H](C(=O)O)[C@@H](O)C
• InChI: InChI=1S/C12H19N3O4/c1-4-5-15-7(2)9(6-13-15)11(17)14-10(8(3)16)12(18)19/h6,8,10,16H,4-5H2,1-3H3,(H,14,17)(H,18,19)/t8-,10+/m0/s1
• InChIKey: NJVUYANBFRWWLT-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-3-hydroxy-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]butanoic acid
• IUPAC传统名: (2R,3S)-3-hydroxy-2-[(5-methyl-1-propylpyrazol-4-yl)formamido]butanoic acid
• 别名: N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-D-threonine

理论计算性质

JChem

• Acid pKa: 3.3809605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1452672
• LogD (pH = 7.4): -3.4394994
• Log P: -0.17220567
• 摩尔折射率: 79.8998 cm^3
• 极化性: 25.815937 Å^3
• 极化表面积: 104.45 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: 5
• 质子供体: 3
• Log P: 0.15
• LOG S: -2.6
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6