4-phenyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 490194
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: n1(c(n[nH]c1=O)C1CN(c2c3c([nH]cn3)ncn2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H18N8O/c27-18-24-23-16(26(18)13-6-2-1-3-7-13)12-5-4-8-25(9-12)17-14-15(20-10-19-14)21-11-22-17/h1-3,6-7,10-12H,4-5,8-9H2,(H,24,27)(H,19,20,21,22)
• InChIKey: OANOYJHDLAEUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-[1-(9H-purin-6-yl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-[1-(9H-purin-6-yl)-3-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.419806
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0689316
• LogD (pH = 7.4): 2.1729088
• Log P: 2.180097
• 摩尔折射率: 99.7516 cm^3
• 极化性: 37.44255 Å^3
• 极化表面积: 102.4 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: 2
• Log P: 1.14
• LOG S: -2.82
• 极化表面积: 108.38 Å^2
• 可自由旋转的化学键: 3