1-({2-methoxy-5-[(2-phenylazetidin-1-yl)methyl]phenyl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 712347
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(CC1)c1ccccc1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC1c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-25-20-8-7-16(11-18(20)13-24-15-21-14-22-24)12-23-10-9-19(23)17-5-3-2-4-6-17/h2-8,11,14-15,19H,9-10,12-13H2,1H3
• InChIKey: POFVNCHYWKRDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methoxy-5-[(2-phenylazetidin-1-yl)methyl]phenyl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-({2-methoxy-5-[(2-phenylazetidin-1-yl)methyl]phenyl}methyl)-1,2,4-triazole
• 别名: 1-{2-methoxy-5-[(2-phenylazetidin-1-yl)methyl]benzyl}-1H-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): 0.45436335
• LogD (pH = 7.4): 2.2154915
• Log P: 2.89546
• 摩尔折射率: 110.9332 cm^3
• 极化性: 37.88373 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.12
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6