4-{5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 524458
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1n(c(nc1C1COCC1)CCc1c(onc1C)C)c1ccncc1
• Canonical SMILES: Cc1onc(c1CCc1nc(nn1c1ccncc1)C1CCOC1)C
• InChI: InChI=1S/C18H21N5O2/c1-12-16(13(2)25-22-12)3-4-17-20-18(14-7-10-24-11-14)21-23(17)15-5-8-19-9-6-15/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3
• InChIKey: WFFBXFCCTSQZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 4-{5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-triazol-1-yl}pyridine
• 别名: 4-[5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-3-(tetrahydrofuran-3-yl)-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): 0.9238305
• LogD (pH = 7.4): 1.6341224
• Log P: 1.8877372
• 摩尔折射率: 95.0038 cm^3
• 极化性: 35.516747 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.61
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5