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

• ChemBase编号: 515682
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: n1(c(nn(c1=O)Cc1c(cc(c(c1)OC)OC)F)C1CNCCC1)CC
• Canonical SMILES: COc1cc(Cn2nc(n(c2=O)CC)C2CCCNC2)c(cc1OC)F
• InChI: InChI=1S/C18H25FN4O3/c1-4-22-17(12-6-5-7-20-10-12)21-23(18(22)24)11-13-8-15(25-2)16(26-3)9-14(13)19/h8-9,12,20H,4-7,10-11H2,1-3H3
• InChIKey: PWHKAZKWGCMCIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0799971
• LogD (pH = 7.4): 0.1711721
• Log P: 2.0556195
• 摩尔折射率: 95.7406 cm^3
• 极化性: 36.642956 Å^3
• 极化表面积: 66.4 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: 1
• Log P: 0.45
• LOG S: -2.24
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6