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

• ChemBase编号: 508216
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc(oc2)c2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-25-18(22-23-20(25)26)12-15-8-10-24(11-9-15)13-17-14-27-19(21-17)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,23,26)
• InChIKey: ACEAQCKSGIXKNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20875624
• LogD (pH = 7.4): 1.9350836
• Log P: 2.4684596
• 摩尔折射率: 113.0137 cm^3
• 极化性: 39.980045 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 6