2-[3-(propan-2-yl)-5-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 515725
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(nc(nc1CCc1nc(no1)c1ccncc1)C(C)C)c1ncccc1
• Canonical SMILES: CC(c1nc(n(n1)c1ccccn1)CCc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H19N7O/c1-13(2)18-22-16(26(24-18)15-5-3-4-10-21-15)6-7-17-23-19(25-27-17)14-8-11-20-12-9-14/h3-5,8-13H,6-7H2,1-2H3
• InChIKey: KFLCPNHDSIDZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(propan-2-yl)-5-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-(3-isopropyl-5-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-triazol-1-yl)pyridine
• 别名: 2-{3-isopropyl-5-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7324746
• LogD (pH = 7.4): 3.7332046
• Log P: 3.733214
• 摩尔折射率: 112.6355 cm^3
• 极化性: 38.02052 Å^3
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.15
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 6