2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 779755
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(cc(n3nnnc3)cc2)O)CCC1
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCCC1c1onc(n1)C(C)C)n1cnnn1
• InChI: InChI=1S/C17H19N7O3/c1-10(2)15-19-16(27-20-15)13-4-3-7-23(13)17(26)12-6-5-11(8-14(12)25)24-9-18-21-22-24/h5-6,8-10,13,25H,3-4,7H2,1-2H3
• InChIKey: QQHGPILKSUHTLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9909477
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.516549
• LogD (pH = 7.4): 2.4192932
• Log P: 2.517943
• 摩尔折射率: 99.5134 cm^3
• 极化性: 35.989655 Å^3
• 极化表面积: 123.06 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: 8
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.41
• 极化表面积: 123.06 Å^2
• 可自由旋转的化学键: 4