N,1-dimethyl-N-{2-[3-phenyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-3-amine

• ChemBase编号: 523757
• 分子式: C18H24F3N5
• 平均质量: 367.4118696
• 单一同位素质量: 367.19838045
• SMILES: n1c(nn(c1CCN(C1CN(CC1)C)C)CC(F)(F)F)c1ccccc1
• Canonical SMILES: CN1CCC(C1)N(CCc1nc(nn1CC(F)(F)F)c1ccccc1)C
• InChI: InChI=1S/C18H24F3N5/c1-24-10-8-15(12-24)25(2)11-9-16-22-17(14-6-4-3-5-7-14)23-26(16)13-18(19,20)21/h3-7,15H,8-13H2,1-2H3
• InChIKey: XXNDWTHGJBGTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{2-[3-phenyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-3-amine
• IUPAC传统名: N,1-dimethyl-N-{2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-3-amine
• 别名: N,1-dimethyl-N-{2-[3-phenyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37536678
• LogD (pH = 7.4): 1.2319534
• Log P: 3.225961
• 摩尔折射率: 118.1515 cm^3
• 极化性: 36.258896 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.6
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7