1-(2,3-dihydro-1H-inden-2-yl)-5-(2-methyl-1H-pyrrol-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 822440
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)c1c([nH]cc1)C
• Canonical SMILES: Cc1[nH]ccc1c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H16N4/c1-11-15(6-7-17-11)16-18-10-19-20(16)14-8-12-4-2-3-5-13(12)9-14/h2-7,10,14,17H,8-9H2,1H3
• InChIKey: FUVDUYCGAWGTLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.868607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.131532
• LogD (pH = 7.4): 3.131591
• Log P: 3.1315918
• 摩尔折射率: 101.493 cm^3
• 极化性: 30.158201 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.6
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2