N,N-diethyl-2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 453467
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCC1c1ccc(cc1)F)CC
• InChI: InChI=1S/C19H24FN5O2/c1-3-23(4-2)18(26)13-24-12-16(21-22-24)19(27)25-11-5-6-17(25)14-7-9-15(20)10-8-14/h7-10,12,17H,3-6,11,13H2,1-2H3
• InChIKey: YKENRTBBMYOPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-(4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.868821
• LogD (pH = 7.4): 1.8688211
• Log P: 1.8688211
• 摩尔折射率: 111.0558 cm^3
• 极化性: 37.3192 Å^3
• 极化表面积: 71.33 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: 2.08
• LOG S: -3.56
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4