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

• ChemBase编号: 465409
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1c(c(ccn1)OC)OC)CC
• Canonical SMILES: COc1c(OC)ccnc1Cn1nc(n(c1=O)CC)C1CCNCC1
• InChI: InChI=1S/C17H25N5O3/c1-4-21-16(12-5-8-18-9-6-12)20-22(17(21)23)11-13-15(25-3)14(24-2)7-10-19-13/h7,10,12,18H,4-6,8-9,11H2,1-3H3
• InChIKey: HMFZRZQWENALAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-4-ethyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[(3,4-dimethoxypyridin-2-yl)methyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6260555
• LogD (pH = 7.4): -1.9482541
• Log P: 0.6208096
• 摩尔折射率: 92.9991 cm^3
• 极化性: 36.056625 Å^3
• 极化表面积: 79.29 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.31
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6