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

• ChemBase编号: 645836
• 分子式: C16H21F3N6
• 平均质量: 354.3733496
• 单一同位素质量: 354.17797936
• SMILES: n1c(n(nc1c1ccncc1)CC(F)(F)F)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1nc(nn1CC(F)(F)F)c1ccncc1)C
• InChI: InChI=1S/C16H21F3N6/c1-23(2)13-5-8-24(9-13)10-14-21-15(12-3-6-20-7-4-12)22-25(14)11-16(17,18)19/h3-4,6-7,13H,5,8-11H2,1-2H3
• InChIKey: PARKJUMJKDHFTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6720058
• LogD (pH = 7.4): -0.2516323
• Log P: 1.8014134
• 摩尔折射率: 111.2952 cm^3
• 极化性: 33.663654 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.43
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6