2-{5-[(R)-methoxy(phenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 507696
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ncccc1)[C@@H](c1ccccc1)OC
• Canonical SMILES: CO[C@@H](c1nc(nn1c1ccccn1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-28-22(19-12-6-3-7-13-19)23-25-20(16-15-18-10-4-2-5-11-18)26-27(23)21-14-8-9-17-24-21/h2-14,17,22H,15-16H2,1H3/t22-/m1/s1
• InChIKey: UKNBYMLISGVNLG-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(R)-methoxy(phenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[(R)-methoxy(phenyl)methyl]-3-(2-phenylethyl)-1,2,4-triazol-1-yl}pyridine
• 别名: 2-[5-[(R)-methoxy(phenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3346543
• LogD (pH = 7.4): 5.3346825
• Log P: 5.3346825
• 摩尔折射率: 110.9497 cm^3
• 极化性: 42.050568 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.84
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7