1-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 551640
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(C2CN(C2)Cc2cc(Cn3ncnc3)c(cc2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N6O/c1-14-6-15(2)25(22-14)18-10-23(11-18)8-16-4-5-19(26-3)17(7-16)9-24-13-20-12-21-24/h4-7,12-13,18H,8-11H2,1-3H3
• InChIKey: DUMLAHNAXYEVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(5-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-2-methoxybenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.539733
• LogD (pH = 7.4): 1.6077493
• Log P: 1.6715394
• 摩尔折射率: 124.1888 cm^3
• 极化性: 38.13387 Å^3
• 极化表面积: 61.0 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.83
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6