(2S)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)-2-hydroxybutanoic acid

• ChemBase编号: 393066
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC[C@@H](C(=O)O)O)cc1
• Canonical SMILES: OC(=O)[C@H](CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C)O
• InChI: InChI=1S/C17H21N3O4/c1-11-9-12(2)20(19-11)10-13-3-5-14(6-4-13)16(22)18-8-7-15(21)17(23)24/h3-6,9,15,21H,7-8,10H2,1-2H3,(H,18,22)(H,23,24)/t15-/m0/s1
• InChIKey: UECDWTBRXMUQAY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)-2-hydroxybutanoic acid
• IUPAC传统名: (2S)-4-({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}formamido)-2-hydroxybutanoic acid
• 别名: (2S)-4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)-2-hydroxybutanoic acid

理论计算性质

JChem

• Acid pKa: 3.7327645
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3756434
• LogD (pH = 7.4): -2.775841
• Log P: -0.0020848531
• 摩尔折射率: 100.2779 cm^3
• 极化性: 33.402203 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: 0.95
• LOG S: -2.43
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7