1-{[1-(2-fluorophenyl)cyclopentyl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 758563
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(nnn(c1)CC1(c2c(F)cccc2)CCCC1)c1n(ccn1)C
• Canonical SMILES: Fc1ccccc1C1(CCCC1)Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C18H20FN5/c1-23-11-10-20-17(23)16-12-24(22-21-16)13-18(8-4-5-9-18)14-6-2-3-7-15(14)19/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3
• InChIKey: NWXAPGGEMVITRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-fluorophenyl)cyclopentyl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{[1-(2-fluorophenyl)cyclopentyl]methyl}-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-{[1-(2-fluorophenyl)cyclopentyl]methyl}-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7914207
• LogD (pH = 7.4): 3.8593247
• Log P: 3.8602781
• 摩尔折射率: 111.753 cm^3
• 极化性: 34.529785 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.73
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4