1-(2,3-dihydro-1H-inden-2-yl)-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 579268
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(nc(n1)C1COCC1)Cc1nc[nH]c1)C1Cc2c(C1)cccc2
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)Cc1c[nH]cn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H21N5O/c1-2-4-14-8-17(7-13(14)3-1)24-18(9-16-10-20-12-21-16)22-19(23-24)15-5-6-25-11-15/h1-4,10,12,15,17H,5-9,11H2,(H,20,21)
• InChIKey: ZPSBHJBVNYQHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-(1H-imidazol-4-ylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.604808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6718252
• LogD (pH = 7.4): 2.4739654
• Log P: 2.523291
• 摩尔折射率: 106.8484 cm^3
• 极化性: 35.830738 Å^3
• 极化表面积: 68.62 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: 1.13
• LOG S: -2.61
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4