3-methyl-5-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 409702
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cc(no2)c2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-12-18-17(20-19-12)16-8-5-9-22(16)11-14-10-15(21-23-14)13-6-3-2-4-7-13/h2-4,6-7,10,16H,5,8-9,11H2,1H3,(H,18,19,20)
• InChIKey: MJYKOSHPPMMZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole
• 别名: 3-methyl-5-{1-[(3-phenylisoxazol-5-yl)methyl]pyrrolidin-2-yl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.361999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0145662
• LogD (pH = 7.4): 2.8267925
• Log P: 2.9064643
• 摩尔折射率: 89.3962 cm^3
• 极化性: 34.546116 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.98
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4