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

• ChemBase编号: 650695
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H15N5O/c23-17(22-9-15(10-22)12-5-7-18-8-6-12)14-3-1-13(2-4-14)16-19-11-20-21-16/h1-8,11,15H,9-10H2,(H,19,20,21)
• InChIKey: RYOGNBIYCIABSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4009651
• LogD (pH = 7.4): 1.5107455
• Log P: 1.5163249
• 摩尔折射率: 98.4533 cm^3
• 极化性: 32.84781 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.39
• LOG S: -0.46
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3