3-cyclopentyl-1-[(4-fluorophenyl)methyl]-5-methyl-1H-1,2,4-triazole

• ChemBase编号: 569295
• 分子式: C15H18FN3
• 平均质量: 259.3219232
• 单一同位素质量: 259.14847581
• SMILES: n1c(nn(c1C)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1C)C1CCCC1
• InChI: InChI=1S/C15H18FN3/c1-11-17-15(13-4-2-3-5-13)18-19(11)10-12-6-8-14(16)9-7-12/h6-9,13H,2-5,10H2,1H3
• InChIKey: QCRIXIGOYDHWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[(4-fluorophenyl)methyl]-5-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-1-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazole
• 别名: 3-cyclopentyl-1-(4-fluorobenzyl)-5-methyl-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): 3.8210518
• LogD (pH = 7.4): 3.821639
• Log P: 3.8216465
• 摩尔折射率: 84.6308 cm^3
• 极化性: 27.426357 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: 2.97
• LOG S: -3.63
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3