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

• ChemBase编号: 841563
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cnc(nc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15-21-12-17(13-22-15)14-25-9-7-16(8-10-25)11-19-23-24-20(27)26(19)18-5-3-2-4-6-18/h2-6,12-13,16H,7-11,14H2,1H3,(H,24,27)
• InChIKey: OBQVKXRUBORZLU-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 9.65036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4632318
• LogD (pH = 7.4): 2.2368135
• Log P: 2.8187413
• 摩尔折射率: 104.0426 cm^3
• 极化性: 39.593628 Å^3
• 极化表面积: 73.72 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: 1
• Log P: 0.0
• LOG S: -3.17
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5