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

• ChemBase编号: 351597
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(nn(c1=O)C)C1CCN(c2nc(ccn2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H22N6O2/c1-23-19(26)25(15-6-4-3-5-7-15)17(22-23)14-9-12-24(13-10-14)18-20-11-8-16(21-18)27-2/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: KFXHGXUJXDCPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0651662
• LogD (pH = 7.4): 3.1145895
• Log P: 3.1152601
• 摩尔折射率: 102.3484 cm^3
• 极化性: 38.14603 Å^3
• 极化表面积: 74.16 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: 0
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4