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

• ChemBase编号: 539176
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1c(c(OC)ccc1)OC)CC
• Canonical SMILES: COc1c(OC)cccc1Cn1nc(n(c1=O)CC)C1CCNCC1
• InChI: InChI=1S/C18H26N4O3/c1-4-21-17(13-8-10-19-11-9-13)20-22(18(21)23)12-14-6-5-7-15(24-2)16(14)25-3/h5-7,13,19H,4,8-12H2,1-3H3
• InChIKey: NQSILFGEKLCEDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-ethyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-(2,3-dimethoxybenzyl)-4-ethyl-5-piperidin-4-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): -1.4651312
• LogD (pH = 7.4): -0.8117327
• Log P: 1.7570101
• 摩尔折射率: 95.6782 cm^3
• 极化性: 36.931644 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: 1.37
• LOG S: -2.89
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6