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

• ChemBase编号: 421852
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1(nc(nc1CCCc1nc(no1)c1occc1)C1CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1CCCc1onc(n1)c1ccco1)C1CC1
• InChI: InChI=1S/C19H18N6O2/c1-2-11-20-15(6-1)25-16(21-18(23-25)13-9-10-13)7-3-8-17-22-19(24-27-17)14-5-4-12-26-14/h1-2,4-6,11-13H,3,7-10H2
• InChIKey: OEKNNIOBUQJWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-5-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propyl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(3-cyclopropyl-5-{3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-triazol-1-yl)pyridine
• 别名: 2-(3-cyclopropyl-5-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propyl}-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): 3.9722123
• LogD (pH = 7.4): 3.97238
• Log P: 3.972382
• 摩尔折射率: 109.9821 cm^3
• 极化性: 36.937202 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7