3-[3-(oxan-4-yl)-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 648430
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(nc(nn1c1cnccc1)C1CCOCC1)[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)[C@@H]1C[C@H]1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-2-5-15(6-3-1)18-13-19(18)21-23-20(16-8-11-26-12-9-16)24-25(21)17-7-4-10-22-14-17/h1-7,10,14,16,18-19H,8-9,11-13H2/t18-,19+/m0/s1
• InChIKey: JMIRFHACSUZPAP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(oxan-4-yl)-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 3-[3-(oxan-4-yl)-5-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-triazol-1-yl]pyridine
• 别名: 3-[5-[(1R*,2R*)-2-phenylcyclopropyl]-3-(tetrahydro-2H-pyran-4-yl)-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): 3.2104032
• LogD (pH = 7.4): 3.2942865
• Log P: 3.2954955
• 摩尔折射率: 101.2955 cm^3
• 极化性: 38.95592 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.75
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4