5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 359042
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H19N5O2/c1-13-4-3-5-14(2)18(13)26-16-9-23(10-16)19(25)15-6-7-17(20-8-15)24-11-21-22-12-24/h3-8,11-12,16H,9-10H2,1-2H3
• InChIKey: YPURIROYGQSOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0094626
• LogD (pH = 7.4): 2.0098655
• Log P: 2.0098708
• 摩尔折射率: 109.5868 cm^3
• 极化性: 36.414623 Å^3
• 极化表面积: 73.14 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: 0.58
• LOG S: -2.24
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4