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

• ChemBase编号: 706075
• 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)C1CCN(Cc2c(nccc2)NC)CC1)c1ccccc1
• Canonical SMILES: CNc1ncccc1CN1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-21-18-16(6-5-11-22-18)14-25-12-9-15(10-13-25)19-23-24-20(27)26(19)17-7-3-2-4-8-17/h2-8,11,15H,9-10,12-14H2,1H3,(H,21,22)(H,24,27)
• InChIKey: MPTYFMXPPBMTAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.68109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40215972
• LogD (pH = 7.4): 1.3947921
• Log P: 2.1958039
• 摩尔折射率: 106.5292 cm^3
• 极化性: 39.85798 Å^3
• 极化表面积: 72.86 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.58
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5