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

• ChemBase编号: 679336
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(nc(cc1C)C)c1cc(c2nnn(c2)CC[C@@H](C(=O)O)O)ccc1
• Canonical SMILES: OC(=O)[C@H](CCn1nnc(c1)c1cccc(c1)n1nc(cc1C)C)O
• InChI: InChI=1S/C17H19N5O3/c1-11-8-12(2)22(19-11)14-5-3-4-13(9-14)15-10-21(20-18-15)7-6-16(23)17(24)25/h3-5,8-10,16,23H,6-7H2,1-2H3,(H,24,25)/t16-/m0/s1
• InChIKey: OIJAIGIRIRXVSW-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8841069
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15343516
• LogD (pH = 7.4): -1.7227558
• Log P: 1.1744571
• 摩尔折射率: 103.1731 cm^3
• 极化性: 36.312584 Å^3
• 极化表面积: 106.06 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: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.83
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 6