1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 403480
• 分子式: C16H19F2N5O
• 平均质量: 335.3517664
• 单一同位素质量: 335.15576669
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C16H19F2N5O/c1-21(2)11-6-7-22(8-11)16(24)15-10-23(20-19-15)9-12-13(17)4-3-5-14(12)18/h3-5,10-11H,6-9H2,1-2H3
• InChIKey: QUQSNYGBCCLICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4153829
• LogD (pH = 7.4): 0.25495997
• Log P: 1.6807961
• 摩尔折射率: 97.4493 cm^3
• 极化性: 31.7595 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3