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

• ChemBase编号: 788326
• 分子式: C17H22F2N4O
• 平均质量: 336.3795864
• 单一同位素质量: 336.17616778
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(c(F)ccc2)F)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N4O/c1-2-23-15(20-21-17(23)24)10-12-6-8-22(9-7-12)11-13-4-3-5-14(18)16(13)19/h3-5,12H,2,6-11H2,1H3,(H,21,24)
• InChIKey: CXHPZIAGCVSTAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61616206
• LogD (pH = 7.4): 2.291256
• Log P: 2.70573
• 摩尔折射率: 88.1577 cm^3
• 极化性: 33.11409 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: 1.06
• LOG S: -2.56
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5