2-{5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 373527
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1(c(nc(n1)C)c1ccc(c2nc(on2)C2CC2)cc1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)c1noc(n1)C1CC1)c1ccccn1
• InChI: InChI=1S/C19H16N6O/c1-12-21-18(25(23-12)16-4-2-3-11-20-16)14-7-5-13(6-8-14)17-22-19(26-24-17)15-9-10-15/h2-8,11,15H,9-10H2,1H3
• InChIKey: BMUVZGQZWPBCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-methyl-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3845334
• LogD (pH = 7.4): 4.384605
• Log P: 4.384606
• 摩尔折射率: 119.3435 cm^3
• 极化性: 37.089863 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.13
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4