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

• ChemBase编号: 779308
• 分子式: C20H20N6OS
• 平均质量: 392.4774
• 单一同位素质量: 392.14193029
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c3sccc3ncn2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C20H20N6OS/c27-20-24-23-18(26(20)12-14-4-2-1-3-5-14)15-6-9-25(10-7-15)19-17-16(8-11-28-17)21-13-22-19/h1-5,8,11,13,15H,6-7,9-10,12H2,(H,24,27)
• InChIKey: ZOJAMWHVDZYPSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6913936
• LogD (pH = 7.4): 3.6984448
• Log P: 3.698859
• 摩尔折射率: 108.8456 cm^3
• 极化性: 41.792007 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.14
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4