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

• ChemBase编号: 493497
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1c(ccc(c1)C)C)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C19H28N4O/c1-4-22-18(12-16-7-9-20-10-8-16)21-23(19(22)24)13-17-11-14(2)5-6-15(17)3/h5-6,11,16,20H,4,7-10,12-13H2,1-3H3
• InChIKey: SPDWCVDMWVVEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(2,5-dimethylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-(2,5-dimethylbenzyl)-4-ethyl-5-(piperidin-4-ylmethyl)-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): 0.05623376
• LogD (pH = 7.4): 0.51322615
• Log P: 3.287797
• 摩尔折射率: 97.4093 cm^3
• 极化性: 37.251778 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: 3.19
• LOG S: -4.32
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5