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

• ChemBase编号: 363286
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(c(n[nH]c1=O)C1CN(c2ncccn2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H18N6O/c24-17-21-20-15(23(17)14-7-2-1-3-8-14)13-6-4-11-22(12-13)16-18-9-5-10-19-16/h1-3,5,7-10,13H,4,6,11-12H2,(H,21,24)
• InChIKey: LGINLDWDEJWTQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.253849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6084185
• LogD (pH = 7.4): 2.6050959
• Log P: 2.6107051
• 摩尔折射率: 90.521 cm^3
• 极化性: 33.77318 Å^3
• 极化表面积: 73.72 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: 1
• Log P: 1.36
• LOG S: -2.71
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3