4-{4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 713808
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C19H18N4O2/c1-14-4-2-3-5-18(14)25-17-10-22(11-17)19(24)15-6-8-16(9-7-15)23-12-20-21-13-23/h2-9,12-13,17H,10-11H2,1H3
• InChIKey: LFLDPSBOOZGKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{4-[3-(2-methylphenoxy)azetidine-1-carbonyl]phenyl}-1,2,4-triazole
• 别名: 4-(4-{[3-(2-methylphenoxy)azetidin-1-yl]carbonyl}phenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1195283
• LogD (pH = 7.4): 2.1196625
• Log P: 2.1196642
• 摩尔折射率: 106.389 cm^3
• 极化性: 36.19624 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.74
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4