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

• ChemBase编号: 567027
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(nccc2)O)CCC1)c1ccccc1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H21N5O3/c1-23-20(28)25(15-8-3-2-4-9-15)17(22-23)14-7-6-12-24(13-14)19(27)16-10-5-11-21-18(16)26/h2-5,8-11,14H,6-7,12-13H2,1H3,(H,21,26)
• InChIKey: UFCNWRDGRPOZHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.01749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9922423
• LogD (pH = 7.4): 2.9912417
• Log P: 2.992274
• 摩尔折射率: 103.3881 cm^3
• 极化性: 38.835617 Å^3
• 极化表面积: 89.34 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: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -2.16
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3