4-phenyl-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 789603
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c3c(ncn2)[nH]cc3)CC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H19N7O/c27-19-24-23-17(26(19)14-4-2-1-3-5-14)13-7-10-25(11-8-13)18-15-6-9-20-16(15)21-12-22-18/h1-6,9,12-13H,7-8,10-11H2,(H,24,27)(H,20,21,22)
• InChIKey: LODRXEXIGWCUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.63373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3353969
• LogD (pH = 7.4): 2.639072
• Log P: 2.8366933
• 摩尔折射率: 102.0816 cm^3
• 极化性: 38.30764 Å^3
• 极化表面积: 89.51 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.54
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 3