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

• ChemBase编号: 596646
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: n1c(n[nH]c1CC1Cc2c(C1)cccc2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)CC1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O/c1-2-4-13-8-11(7-12(13)3-1)9-15-17-16(19-18-15)14-5-6-20-10-14/h1-4,11,14H,5-10H2,(H,17,18,19)
• InChIKey: NPTKWZZKHIAHGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.719782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.950627
• LogD (pH = 7.4): 2.949162
• Log P: 2.951185
• 摩尔折射率: 79.0908 cm^3
• 极化性: 29.499554 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3