1-methyl-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 624530
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2cnc(nc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-14-21-12-16(13-22-14)19(27)25-10-8-15(9-11-25)18-23-24(2)20(28)26(18)17-6-4-3-5-7-17/h3-7,12-13,15H,8-11H2,1-2H3
• InChIKey: VTBCEYVTHCFOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(2-methylpyrimidine-5-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(2-methylpyrimidin-5-yl)carbonyl]piperidin-4-yl}-4-phenyl-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): 2.3080544
• LogD (pH = 7.4): 2.3080728
• Log P: 2.308073
• 摩尔折射率: 104.6933 cm^3
• 极化性: 39.094704 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.28
• LOG S: -2.18
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3