3-({1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]azetidin-3-yl}oxy)pyridine

• ChemBase编号: 519670
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1n(cc(n1)CN1CC(C1)Oc1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CC(C1)Oc1cccnc1
• InChI: InChI=1S/C17H17N5O/c1-2-5-15(6-3-1)22-11-14(19-20-22)10-21-12-17(13-21)23-16-7-4-8-18-9-16/h1-9,11,17H,10,12-13H2
• InChIKey: GVHHKDBVYHNNFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.863034
• LogD (pH = 7.4): 2.0135431
• Log P: 2.0156765
• 摩尔折射率: 86.8937 cm^3
• 极化性: 34.062244 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.83
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5