3-methyl-1-(naphthalen-1-yl)-5-(pyrrolidin-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 426923
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: n1(c(nc(n1)C)C1NCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1nn(c(n1)C1CCCN1)c1cccc2c1cccc2
• InChI: InChI=1S/C17H18N4/c1-12-19-17(15-9-5-11-18-15)21(20-12)16-10-4-7-13-6-2-3-8-14(13)16/h2-4,6-8,10,15,18H,5,9,11H2,1H3
• InChIKey: JEHSBBITPNYBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(naphthalen-1-yl)-5-(pyrrolidin-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-(naphthalen-1-yl)-5-(pyrrolidin-2-yl)-1,2,4-triazole
• 别名: 3-methyl-1-(1-naphthyl)-5-pyrrolidin-2-yl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.109385096
• LogD (pH = 7.4): 1.7715935
• Log P: 3.0777981
• 摩尔折射率: 84.5297 cm^3
• 极化性: 34.037315 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.6
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 2