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

• ChemBase编号: 788559
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2cnc(nc2)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1ncc(cn1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-27-18-20-10-14(11-21-18)12-24-9-5-6-15(13-24)17-22-23-19(26)25(17)16-7-3-2-4-8-16/h2-4,7-8,10-11,15H,5-6,9,12-13H2,1H3,(H,23,26)
• InChIKey: PTOSWMBPNUYQPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6324415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93550473
• LogD (pH = 7.4): 2.1782587
• Log P: 2.286387
• 摩尔折射率: 101.0983 cm^3
• 极化性: 38.527412 Å^3
• 极化表面积: 82.95 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.27
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5