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

• ChemBase编号: 700026
• 分子式: C18H24F2N4O
• 平均质量: 350.4061664
• 单一同位素质量: 350.19181785
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1c(c(c(cc1)C)F)F)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C18H24F2N4O/c1-3-23-15(10-13-6-8-21-9-7-13)22-24(18(23)25)11-14-5-4-12(2)16(19)17(14)20/h4-5,13,21H,3,6-11H2,1-2H3
• InChIKey: QSIGNGOUNOFVAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(2,3-difluoro-4-methylphenyl)methyl]-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-(2,3-difluoro-4-methylbenzyl)-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): -0.17178376
• LogD (pH = 7.4): 0.2852086
• Log P: 3.0597794
• 摩尔折射率: 92.8009 cm^3
• 极化性: 34.87044 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: 2.95
• LOG S: -4.28
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5