5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 499271
• 分子式: C17H19N3
• 平均质量: 265.35286
• 单一同位素质量: 265.15789762
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H19N3/c1-2-4-12(5-3-1)7-9-16-18-17(20-19-16)15-11-13-6-8-14(15)10-13/h1-6,8,13-15H,7,9-11H2,(H,18,19,20)/t13-,14+,15-/m1/s1
• InChIKey: XTGIWOKXIDKANP-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.37956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9860852
• LogD (pH = 7.4): 3.9861448
• Log P: 3.9865935
• 摩尔折射率: 82.3203 cm^3
• 极化性: 30.49627 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4