1-(2,3-dihydro-1H-inden-4-yl)-3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 826854
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(nc(n1)C1CCOCC1)[C@@H]1NCCC1)c1c2c(ccc1)CCC2
• Canonical SMILES: O1CCC(CC1)c1nc(n(n1)c1cccc2c1CCC2)[C@H]1CCCN1
• InChI: InChI=1S/C20H26N4O/c1-4-14-5-2-8-18(16(14)6-1)24-20(17-7-3-11-21-17)22-19(23-24)15-9-12-25-13-10-15/h2,5,8,15,17,21H,1,3-4,6-7,9-13H2/t17-/m1/s1
• InChIKey: RPUVRVFIXVDFPE-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-4-yl)-5-[(2R)-pyrrolidin-2-yl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3664356
• LogD (pH = 7.4): 2.0310245
• Log P: 3.3305988
• 摩尔折射率: 99.7114 cm^3
• 极化性: 38.41689 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.08
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3