1-(4-methoxyphenyl)-3-[1-methyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-one

• ChemBase编号: 718489
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1c(nn(c1CCC(=O)c1ccc(cc1)OC)C)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCc1nc(nn1C)c1cccnc1
• InChI: InChI=1S/C18H18N4O2/c1-22-17(20-18(21-22)14-4-3-11-19-12-14)10-9-16(23)13-5-7-15(24-2)8-6-13/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: NVBROKMDTPCNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-[1-methyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-[2-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]propan-1-one
• 别名: 1-(4-methoxyphenyl)-3-(1-methyl-3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)propan-1-one

理论计算性质

JChem

• Acid pKa: 15.873764
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2265618
• LogD (pH = 7.4): 2.2332537
• Log P: 2.2333398
• 摩尔折射率: 113.004 cm^3
• 极化性: 35.081474 Å^3
• 极化表面积: 69.9 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: 2.51
• LOG S: -3.69
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 6