3-(2-phenylethyl)-5-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octan-3-yl]-1H-1,2,4-triazole

• ChemBase编号: 842857
• 分子式: C18H21N3
• 平均质量: 279.37944
• 单一同位素质量: 279.17354769
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)c1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1
• InChI: InChI=1S/C18H21N3/c1-2-4-11(5-3-1)6-9-14-19-18(21-20-14)17-15-12-7-8-13(10-12)16(15)17/h1-5,12-13,15-17H,6-10H2,(H,19,20,21)/t12-,13+,15+,16-,17-
• InChIKey: JQQWMZIYFMRIED-WNDYTACBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-5-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octan-3-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-phenylethyl)-5-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octan-3-yl]-1H-1,2,4-triazole
• 别名: 3-(2-phenylethyl)-5-[(1R*,2S*,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.3813925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.009711
• LogD (pH = 7.4): 4.0097733
• Log P: 4.01022
• 摩尔折射率: 83.8977 cm^3
• 极化性: 31.845253 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: 3.48
• LOG S: -4.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4