(2S)-4-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-2-hydroxybutanoic acid

• ChemBase编号: 554393
• 分子式: C13H21N3O4
• 平均质量: 283.32354
• 单一同位素质量: 283.15320617
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC[C@@H](C(=O)O)O
• Canonical SMILES: CCn1nc(cc1C(=O)NCC[C@@H](C(=O)O)O)C(C)C
• InChI: InChI=1S/C13H21N3O4/c1-4-16-10(7-9(15-16)8(2)3)12(18)14-6-5-11(17)13(19)20/h7-8,11,17H,4-6H2,1-3H3,(H,14,18)(H,19,20)/t11-/m0/s1
• InChIKey: KDJYOXYSJIJPGN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-2-hydroxybutanoic acid
• IUPAC传统名: (2S)-4-[(2-ethyl-5-isopropylpyrazol-3-yl)formamido]-2-hydroxybutanoic acid
• 别名: (2S)-4-{[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}-2-hydroxybutanoic acid

理论计算性质

JChem

• Acid pKa: 3.1702988
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1458268
• LogD (pH = 7.4): -3.268355
• Log P: -0.034753952
• 摩尔折射率: 84.3431 cm^3
• 极化性: 27.637524 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: 0.09
• LOG S: -2.65
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7