(2R,3S)-2-{[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}-3-hydroxybutanoic acid

• ChemBase编号: 657803
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H](C(=O)O)[C@@H](O)C
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H](C(=O)O)[C@@H](O)C)CC(C)C
• InChI: InChI=1S/C14H23N3O4/c1-5-17-11(7-10(16-17)6-8(2)3)13(19)15-12(9(4)18)14(20)21/h7-9,12,18H,5-6H2,1-4H3,(H,15,19)(H,20,21)/t9-,12+/m0/s1
• InChIKey: XNEVPSJOOOZIEI-JOYOIKCWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2-{[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}-3-hydroxybutanoic acid
• IUPAC传统名: (2R,3S)-2-{[2-ethyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}-3-hydroxybutanoic acid
• 别名: N-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-D-threonine

理论计算性质

JChem

• Acid pKa: 3.3815682
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3908811
• LogD (pH = 7.4): -2.6798308
• Log P: 0.5459263
• 摩尔折射率: 88.4716 cm^3
• 极化性: 29.462532 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: 0.41
• LOG S: -1.72
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7