4-ethyl-1-(naphthalen-1-ylmethyl)-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 347468
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1c2c(ccc1)cccc2)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H26N4O/c1-2-24-20(14-16-10-12-22-13-11-16)23-25(21(24)26)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16,22H,2,10-15H2,1H3
• InChIKey: FOUVEMOKRIOYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-(naphthalen-1-ylmethyl)-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-(naphthalen-1-ylmethyl)-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-(1-naphthylmethyl)-5-(4-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.018867739
• LogD (pH = 7.4): 0.47586012
• Log P: 3.2504308
• 摩尔折射率: 103.7771 cm^3
• 极化性: 41.25728 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5