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

• ChemBase编号: 671873
• 分子式: C16H19ClFN5O
• 平均质量: 351.8063632
• 单一同位素质量: 351.12621615
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H19ClFN5O/c1-21(2)13-5-6-22(9-13)16(24)15-10-23(20-19-15)8-11-3-4-12(18)7-14(11)17/h3-4,7,10,13H,5-6,8-9H2,1-2H3
• InChIKey: ARVKPPVLEPTPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-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): -0.9540401
• LogD (pH = 7.4): 0.7163027
• Log P: 2.142139
• 摩尔折射率: 102.0377 cm^3
• 极化性: 33.938175 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: 1.54
• LOG S: -2.32
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3