2-[1-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 406800
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(n(nc1c1occc1)CC1CCCCC1)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)c1nc(nn1CC1CCCCC1)c1ccco1
• InChI: InChI=1S/C19H22N4O3/c1-25-17-11-20-14(10-15(17)24)19-21-18(16-8-5-9-26-16)22-23(19)12-13-6-3-2-4-7-13/h5,8-11,13H,2-4,6-7,12H2,1H3,(H,20,24)
• InChIKey: FXRYPQMTWIPFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[2-(cyclohexylmethyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-[1-(cyclohexylmethyl)-3-(2-furyl)-1H-1,2,4-triazol-5-yl]-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.088237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.714551
• LogD (pH = 7.4): 2.713712
• Log P: 2.7145617
• 摩尔折射率: 121.1198 cm^3
• 极化性: 37.31911 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.77
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5