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

• ChemBase编号: 482068
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2cc(cc(c2)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H28N4O/c1-5-23-18(20-21(4)19(23)24)17-7-6-8-22(13-17)12-16-10-14(2)9-15(3)11-16/h9-11,17H,5-8,12-13H2,1-4H3
• InChIKey: UZJKCYZEYMCZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(3,5-dimethylbenzyl)piperidin-3-yl]-4-ethyl-2-methyl-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: 0
• LogD (pH = 5.5): 0.8684293
• LogD (pH = 7.4): 2.6359293
• Log P: 3.638151
• 摩尔折射率: 97.9749 cm^3
• 极化性: 37.252243 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.93
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4