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

• ChemBase编号: 720278
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2ccncc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-23-20(27)25(17-7-3-2-4-8-17)18(22-23)16-6-5-13-24(14-16)19(26)15-9-11-21-12-10-15/h2-4,7-12,16H,5-6,13-14H2,1H3
• InChIKey: ULWZMGPDIFXWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-[1-(pyridine-4-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-[1-(pyridine-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 5-(1-isonicotinoylpiperidin-3-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0485177
• LogD (pH = 7.4): 2.0513456
• Log P: 2.0513818
• 摩尔折射率: 101.0937 cm^3
• 极化性: 38.199745 Å^3
• 极化表面积: 69.11 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: 0
• Log P: -0.77
• LOG S: -2.5
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3