1-[(2-chloro-4-fluorophenyl)methyl]-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase编号: 526542
• 分子式: C20H17ClF2N4O
• 平均质量: 402.8249864
• 单一同位素质量: 402.1058953
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C20H17ClF2N4O/c21-17-9-15(22)6-5-14(17)11-27-12-19(24-25-27)20(28)26-8-7-13(10-26)16-3-1-2-4-18(16)23/h1-6,9,12-13H,7-8,10-11H2
• InChIKey: WTTNDMKLKKTCAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• 别名: 1-(2-chloro-4-fluorobenzyl)-4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2225685
• LogD (pH = 7.4): 4.2225685
• Log P: 4.2225685
• 摩尔折射率: 113.776 cm^3
• 极化性: 38.007683 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -5.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4