1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrolidin-2-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 406675
• 分子式: C15H19FN4
• 平均质量: 274.3365632
• 单一同位素质量: 274.15937485
• SMILES: c1(n(ncn1)Cc1ccc(F)cc1)CC1N(CCC1)C
• Canonical SMILES: CN1CCCC1Cc1ncnn1Cc1ccc(cc1)F
• InChI: InChI=1S/C15H19FN4/c1-19-8-2-3-14(19)9-15-17-11-18-20(15)10-12-4-6-13(16)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3
• InChIKey: CKUAWYUDNOHZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrolidin-2-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazole
• 别名: 1-(4-fluorobenzyl)-5-[(1-methylpyrrolidin-2-yl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.76546663
• LogD (pH = 7.4): 0.9220828
• Log P: 2.2989018
• 摩尔折射率: 88.7448 cm^3
• 极化性: 29.03322 Å^3
• 极化表面积: 33.95 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: 1.66
• LOG S: -1.61
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4