{1-[1-(2,3-dihydro-1H-inden-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol

• ChemBase编号: 447842
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1(c(nc(n1)C1CCOCC1)C1(CC1)CO)c1c2c(ccc1)CCC2
• Canonical SMILES: OCC1(CC1)c1nc(nn1c1cccc2c1CCC2)C1CCOCC1
• InChI: InChI=1S/C20H25N3O2/c24-13-20(9-10-20)19-21-18(15-7-11-25-12-8-15)22-23(19)17-6-2-4-14-3-1-5-16(14)17/h2,4,6,15,24H,1,3,5,7-13H2
• InChIKey: NMPFMYKUZMARQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,3-dihydro-1H-inden-4-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol
• IUPAC传统名: {1-[2-(2,3-dihydro-1H-inden-4-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]cyclopropyl}methanol
• 别名: {1-[1-(2,3-dihydro-1H-inden-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol

理论计算性质

JChem

• Acid pKa: 14.792423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.342818
• LogD (pH = 7.4): 3.342878
• Log P: 3.3428788
• 摩尔折射率: 97.9657 cm^3
• 极化性: 37.427505 Å^3
• 极化表面积: 60.17 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: 1
• Log P: 2.49
• LOG S: -3.8
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 4