5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyridine

• ChemBase编号: 573111
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1c(noc1c1cnc(N2C(c3nonc3C)CCC2)cc1)C1CC1
• Canonical SMILES: Cc1nonc1C1CCCN1c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H18N6O2/c1-10-15(21-25-20-10)13-3-2-8-23(13)14-7-6-12(9-18-14)17-19-16(22-24-17)11-4-5-11/h6-7,9,11,13H,2-5,8H2,1H3
• InChIKey: ASLKDVXDAGKRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyridine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]pyridine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9804778
• LogD (pH = 7.4): 3.0481603
• Log P: 3.0490987
• 摩尔折射率: 102.7233 cm^3
• 极化性: 33.83758 Å^3
• 极化表面积: 93.97 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: 2.3
• LOG S: -4.22
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4