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

• ChemBase编号: 536161
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2ccc(Cn3nnnc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H21N7O2/c1-12(2)16-20-17(27-21-16)15-4-3-9-25(15)18(26)14-7-5-13(6-8-14)10-24-11-19-22-23-24/h5-8,11-12,15H,3-4,9-10H2,1-2H3
• InChIKey: SBHDEULAEFYXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2216582
• LogD (pH = 7.4): 2.2216585
• Log P: 2.2216585
• 摩尔折射率: 112.6868 cm^3
• 极化性: 36.444492 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.21
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 5