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

• ChemBase编号: 388789
• 分子式: C20H23FN6
• 平均质量: 366.4352232
• 单一同位素质量: 366.19682299
• SMILES: c1(n(nc(n1)c1ccncc1)c1cc(F)ccc1)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1nc(nn1c1cccc(c1)F)c1ccncc1)C
• InChI: InChI=1S/C20H23FN6/c1-25(2)18-8-11-26(13-18)14-19-23-20(15-6-9-22-10-7-15)24-27(19)17-5-3-4-16(21)12-17/h3-7,9-10,12,18H,8,11,13-14H2,1-2H3
• InChIKey: IMYMFMARJLGOND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82749593
• LogD (pH = 7.4): 0.5966395
• Log P: 2.6527495
• 摩尔折射率: 115.5198 cm^3
• 极化性: 40.767986 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.32
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5