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

• ChemBase编号: 573421
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1C(C)C)C1N(c2ncc(c3nc(no3)C3CC3)cc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1c1ccc(cn1)c1onc(n1)C1CC1)C
• InChI: InChI=1S/C19H22N6O2/c1-11(2)16-21-19(27-23-16)14-4-3-9-25(14)15-8-7-13(10-20-15)18-22-17(24-26-18)12-5-6-12/h7-8,10-12,14H,3-6,9H2,1-2H3
• InChIKey: OYRBUTAUIYCCEZ-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-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}pyridine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]pyridine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-isopropyl-1,2,4-oxadiazol-5-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): 4.566579
• LogD (pH = 7.4): 4.631321
• Log P: 4.632215
• 摩尔折射率: 112.0523 cm^3
• 极化性: 37.498024 Å^3
• 极化表面积: 93.97 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: 2.61
• LOG S: -5.42
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4