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

• ChemBase编号: 350746
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: n1(c(n[nH]c1=O)C1CN(c2c3c(ncn2)scc3)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)c1ncnc2c1ccs2
• InChI: InChI=1S/C19H18N6OS/c26-19-23-22-16(25(19)14-6-2-1-3-7-14)13-5-4-9-24(11-13)17-15-8-10-27-18(15)21-12-20-17/h1-3,6-8,10,12-13H,4-5,9,11H2,(H,23,26)
• InChIKey: IPXDTMPXOPCJFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.629813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7583377
• LogD (pH = 7.4): 3.7673583
• Log P: 3.7698636
• 摩尔折射率: 104.1812 cm^3
• 极化性: 39.289566 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: 1.53
• LOG S: -3.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3