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

• ChemBase编号: 489249
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(ccn2)OC)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-27-16-7-10-20-18(21-16)24-11-8-15(9-12-24)17-22-23-19(26)25(17)13-14-5-3-2-4-6-14/h2-7,10,15H,8-9,11-13H2,1H3,(H,23,26)
• InChIKey: CTTVRSXAWNUNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(4-methoxy-2-pyrimidinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9080007
• LogD (pH = 7.4): 2.9571085
• Log P: 2.9580986
• 摩尔折射率: 102.2867 cm^3
• 极化性: 38.160164 Å^3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.72
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5