2-[1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 860806
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H15N5O/c23-17(21-10-13(11-21)15-8-4-5-9-18-15)16-12-22(20-19-16)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2
• InChIKey: VDCKGRKHEBEKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 2-[1-(1-phenyl-1,2,3-triazole-4-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]azetidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9351352
• LogD (pH = 7.4): 1.9676764
• Log P: 1.9681088
• 摩尔折射率: 85.9973 cm^3
• 极化性: 32.858074 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -1.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3