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

• ChemBase编号: 859456
• 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(c3nn(nn3)C)cc2)CCC1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C18H21N7O2/c1-11(2)15-19-17(27-22-15)14-5-4-10-25(14)18(26)13-8-6-12(7-9-13)16-20-23-24(3)21-16/h6-9,11,14H,4-5,10H2,1-3H3
• InChIKey: VJUXHPBSUBELNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.402076
• LogD (pH = 7.4): 3.402076
• Log P: 3.402076
• 摩尔折射率: 123.1758 cm^3
• 极化性: 37.092762 Å^3
• 极化表面积: 102.83 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: 7
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 4