1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 540870
• 分子式: C17H22ClFN4O
• 平均质量: 352.8341832
• 单一同位素质量: 352.14661724
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1c(c(ccc1F)C)Cl)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1c(F)ccc(c1Cl)C)C1CCNCC1
• InChI: InChI=1S/C17H22ClFN4O/c1-3-22-16(12-6-8-20-9-7-12)21-23(17(22)24)10-13-14(19)5-4-11(2)15(13)18/h4-5,12,20H,3,6-10H2,1-2H3
• InChIKey: OKPMAEQPPBJNBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-(2-chloro-6-fluoro-3-methylbenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11037937
• LogD (pH = 7.4): 0.7637778
• Log P: 3.3325207
• 摩尔折射率: 92.8142 cm^3
• 极化性: 35.233818 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 3.06
• LOG S: -4.39
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4