(2S)-3-hydroxy-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}propanoic acid

• ChemBase编号: 681472
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@H](C(=O)O)CO
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C12H19N3O4/c1-7(2)4-8-5-10(15(3)14-8)11(17)13-9(6-16)12(18)19/h5,7,9,16H,4,6H2,1-3H3,(H,13,17)(H,18,19)/t9-/m0/s1
• InChIKey: DZULBUDOVRCGNA-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-2-{[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}propanoic acid
• IUPAC传统名: (2S)-3-hydroxy-2-{[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}propanoic acid
• 别名: N-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-L-serine

理论计算性质

JChem

• Acid pKa: 3.22233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.326275
• LogD (pH = 7.4): -3.4880998
• Log P: -0.2873486
• 摩尔折射率: 79.3042 cm^3
• 极化性: 25.815533 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: -0.47
• LOG S: -2.07
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6