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

• ChemBase编号: 606570
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2cnc(nc2)c2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-3-27-20(24-25(2)21(27)28)18-9-11-26(12-10-18)15-16-13-22-19(23-14-16)17-7-5-4-6-8-17/h4-8,13-14,18H,3,9-12,15H2,1-2H3
• InChIKey: VBWWFRHOOGCMTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8106293
• LogD (pH = 7.4): 2.6023543
• Log P: 3.5327554
• 摩尔折射率: 120.1219 cm^3
• 极化性: 42.208755 Å^3
• 极化表面积: 64.93 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: 0.64
• LOG S: -2.51
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5