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

• ChemBase编号: 818632
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(c3ccc(cc3)F)CC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C19H18FN5O/c1-24-22-18(21-23-24)14-2-4-15(5-3-14)19(26)25-11-10-16(12-25)13-6-8-17(20)9-7-13/h2-9,16H,10-12H2,1H3
• InChIKey: KAEHZMZSNPMHPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4971416
• LogD (pH = 7.4): 3.4971416
• Log P: 3.4971416
• 摩尔折射率: 119.832 cm^3
• 极化性: 36.154858 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.59
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3