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

• ChemBase编号: 434748
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(n(ncn1)c1ccc(OC(F)(F)F)cc1)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1ncnn1c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5O/c1-22(2)13-7-8-23(9-13)10-15-20-11-21-24(15)12-3-5-14(6-4-12)25-16(17,18)19/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: BXUAKNIQQZVBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-({1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}methyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-({2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl}methyl)pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-({1-[4-(trifluoromethoxy)phenyl]-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): -0.590512
• LogD (pH = 7.4): 0.7350251
• Log P: 2.785066
• 摩尔折射率: 85.1195 cm^3
• 极化性: 33.48017 Å^3
• 极化表面积: 46.42 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: 2.59
• LOG S: -3.0
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6