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

• ChemBase编号: 590059
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1n(cc(n1)CN1C(c2onc(c2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-13-10-17(23-19-13)16-8-5-9-21(16)11-14-12-22(20-18-14)15-6-3-2-4-7-15/h2-4,6-7,10,12,16H,5,8-9,11H2,1H3
• InChIKey: AZXXZCGNLANWSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2688962
• LogD (pH = 7.4): 2.255767
• Log P: 2.3070114
• 摩尔折射率: 88.532 cm^3
• 极化性: 33.86252 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.53
• LOG S: -1.75
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4