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

• ChemBase编号: 510782
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(ccn2)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1ccnc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-26-15-9-10-19-17(20-15)23-11-5-6-13(12-23)16-21-22-18(25)24(16)14-7-3-2-4-8-14/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,22,25)
• InChIKey: XJHXYUNCUPYRSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.253859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9980426
• LogD (pH = 7.4): 3.0412495
• Log P: 3.0474916
• 摩尔折射率: 97.2977 cm^3
• 极化性: 36.310463 Å^3
• 极化表面积: 82.95 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.64
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4