5-[(R)-methoxy(phenyl)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 756374
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)[C@@H](c1ccccc1)OC
• Canonical SMILES: CO[C@@H](c1[nH]nc(n1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-22-17(15-10-6-3-7-11-15)18-19-16(20-21-18)13-12-14-8-4-2-5-9-14/h2-11,17H,12-13H2,1H3,(H,19,20,21)/t17-/m1/s1
• InChIKey: XUKBYQDTSSGJII-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.730349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2546463
• LogD (pH = 7.4): 4.235645
• Log P: 4.254912
• 摩尔折射率: 88.1188 cm^3
• 极化性: 33.342926 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.95
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6