1-({4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 597489
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CC(c3c(F)cccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C20H20FN5O/c1-14-22-23-24-26(14)12-15-6-8-16(9-7-15)20(27)25-11-10-17(13-25)18-4-2-3-5-19(18)21/h2-9,17H,10-13H2,1H3
• InChIKey: DNWIAGFLWVMJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-({4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}methyl)-5-methyl-1,2,3,4-tetrazole
• 别名: 1-(4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}benzyl)-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5455174
• LogD (pH = 7.4): 2.5455182
• Log P: 2.5455182
• 摩尔折射率: 113.7837 cm^3
• 极化性: 37.254196 Å^3
• 极化表面积: 63.91 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: 1.22
• LOG S: -2.91
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4