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

• ChemBase编号: 653672
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(nc(n1)C1CCOCC1)C1Cc2c(C1)cccc2)Cn1nccc1C
• Canonical SMILES: Cc1ccnn1Cc1nc(nn1C1Cc2c(C1)cccc2)C1CCOCC1
• InChI: InChI=1S/C21H25N5O/c1-15-6-9-22-25(15)14-20-23-21(16-7-10-27-11-8-16)24-26(20)19-12-17-4-2-3-5-18(17)13-19/h2-6,9,16,19H,7-8,10-14H2,1H3
• InChIKey: JMVLBXBAIBFTNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-methylpyrazol-1-yl)methyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-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: 0
• LogD (pH = 5.5): 2.9732063
• LogD (pH = 7.4): 2.9736197
• Log P: 2.973625
• 摩尔折射率: 127.8507 cm^3
• 极化性: 39.423668 Å^3
• 极化表面积: 57.76 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: 2.67
• LOG S: -4.13
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4