2-{5-[(1S)-1-hydroxy-2-phenylethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 402637
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)[C@H](Cc1ccccc1)O
• Canonical SMILES: OC(=O)Cn1nc(nc1[C@H](Cc1ccccc1)O)c1ccncc1
• InChI: InChI=1S/C17H16N4O3/c22-14(10-12-4-2-1-3-5-12)17-19-16(13-6-8-18-9-7-13)20-21(17)11-15(23)24/h1-9,14,22H,10-11H2,(H,23,24)/t14-/m0/s1
• InChIKey: XORRFYVQQVVDMJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1S)-1-hydroxy-2-phenylethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(1S)-1-hydroxy-2-phenylethyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[(1S)-1-hydroxy-2-phenylethyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.10378404
• LogD (pH = 7.4): -1.4374174
• Log P: 1.5491802
• 摩尔折射率: 108.7301 cm^3
• 极化性: 33.656 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8395686
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: 1.75
• LOG S: -2.67
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6