3-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]azetidin-3-yl}pyridine

• ChemBase编号: 551113
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(C2)c2cnccc2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H16N6O/c1-22-20-16(19-21-22)12-4-6-13(7-5-12)17(24)23-10-15(11-23)14-3-2-8-18-9-14/h2-9,15H,10-11H2,1H3
• InChIKey: DCSMRBPRYNPVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]azetidin-3-yl}pyridine
• 别名: 3-{1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6561896
• LogD (pH = 7.4): 1.7402694
• Log P: 1.7414821
• 摩尔折射率: 112.7589 cm^3
• 极化性: 33.747723 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.61
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3