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

• ChemBase编号: 865288
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2c(ccc(c2)C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C19H28N4O/c1-5-23-18(20-21(4)19(23)24)16-8-10-22(11-9-16)13-17-12-14(2)6-7-15(17)3/h6-7,12,16H,5,8-11,13H2,1-4H3
• InChIKey: VBJFQNDZMWXHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2,5-dimethylbenzyl)piperidin-4-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.5006862
• Log P: 3.4822433
• 摩尔折射率: 98.1289 cm^3
• 极化性: 37.25212 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12951517

Provided by Chembridge

• Log P: 1.46
• LOG S: -2.84
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0