2-(5-{[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine

• ChemBase编号: 774053
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1nc(cn1Cc1cc(no1)c1ncccc1)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1nnn(c1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H17N5O/c1-2-6-13(7-3-1)17-12-22(21-19-17)11-14-10-16(20-23-14)15-8-4-5-9-18-15/h1-2,4-5,8-10,12-13H,3,6-7,11H2
• InChIKey: BTTWKLVXGZQHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• IUPAC传统名: 2-(5-{[4-(cyclohex-3-en-1-yl)-1,2,3-triazol-1-yl]methyl}-1,2-oxazol-3-yl)pyridine
• 别名: 2-{5-[(4-cyclohex-3-en-1-yl-1H-1,2,3-triazol-1-yl)methyl]isoxazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1134415
• LogD (pH = 7.4): 3.1134539
• Log P: 3.113454
• 摩尔折射率: 98.3961 cm^3
• 极化性: 33.660187 Å^3
• 极化表面积: 69.63 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: 1.46
• LOG S: -2.69
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4