1-[5-(1,3-dimethyl-1H-pyrazol-4-yl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 349664
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(nn(c2)C)C)n(nc(n1)Cc1c(OC)cccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1cn(nc1C)C)Cc1ccccc1OC)O
• InChI: InChI=1S/C19H25N5O2/c1-5-15(25)11-24-19(16-12-23(3)21-13(16)2)20-18(22-24)10-14-8-6-7-9-17(14)26-4/h6-9,12,15,25H,5,10-11H2,1-4H3
• InChIKey: PLNVUEZVSVMKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1,3-dimethyl-1H-pyrazol-4-yl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[5-(1,3-dimethylpyrazol-4-yl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-[5-(1,3-dimethyl-1H-pyrazol-4-yl)-3-(2-methoxybenzyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.724054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.601496
• LogD (pH = 7.4): 2.6017423
• Log P: 2.6017454
• 摩尔折射率: 133.7766 cm^3
• 极化性: 38.640865 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.01
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 7