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

• ChemBase编号: 586301
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2onc(c2)C)CC1)C)c1ccccc1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-12-18(27-22-15)14-24-10-8-16(9-11-24)13-19-21-23(2)20(26)25(19)17-6-4-3-5-7-17/h3-7,12,16H,8-11,13-14H2,1-2H3
• InChIKey: NUOKOQWOPWEGDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22073469
• LogD (pH = 7.4): 1.552295
• Log P: 2.3610692
• 摩尔折射率: 103.5616 cm^3
• 极化性: 39.212494 Å^3
• 极化表面积: 65.18 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.19
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 5