4-ethyl-3-{1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 445364
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(ccc(c2)F)OC)CCC1)CC
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)c1nn(c(=O)n1CC)C)F
• InChI: InChI=1S/C18H25FN4O2/c1-4-23-17(20-21(2)18(23)24)13-6-5-9-22(11-13)12-14-10-15(19)7-8-16(14)25-3/h7-8,10,13H,4-6,9,11-12H2,1-3H3
• InChIKey: AHNWQIVRQCEECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-3-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(5-fluoro-2-methoxybenzyl)piperidin-3-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0269504
• LogD (pH = 7.4): 2.4320889
• Log P: 2.5963387
• 摩尔折射率: 94.5721 cm^3
• 极化性: 35.930843 Å^3
• 极化表面积: 48.38 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.32
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5