1-[(2-methylphenyl)methyl]-5-{spiro[2.3]hexan-1-yl}-1H-1,2,4-triazole

• ChemBase编号: 790841
• 分子式: C16H19N3
• 平均质量: 253.34216
• 单一同位素质量: 253.15789762
• SMILES: c1(C2C3(C2)CCC3)n(ncn1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Cn1ncnc1C1CC21CCC2
• InChI: InChI=1S/C16H19N3/c1-12-5-2-3-6-13(12)10-19-15(17-11-18-19)14-9-16(14)7-4-8-16/h2-3,5-6,11,14H,4,7-10H2,1H3
• InChIKey: OBRVCUDHBVDYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-5-{spiro[2.3]hexan-1-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-5-{spiro[2.3]hexan-1-yl}-1,2,4-triazole
• 别名: 1-(2-methylbenzyl)-5-spiro[2.3]hex-1-yl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4227922
• LogD (pH = 7.4): 3.423245
• Log P: 3.4232507
• 摩尔折射率: 87.4517 cm^3
• 极化性: 28.887266 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.56
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3