1-methyl-4-phenyl-3-{1-[2-(pyridin-4-yl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 514620
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cc2ccncc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O2/c1-24-21(28)26(18-7-3-2-4-8-18)20(23-24)17-6-5-13-25(15-17)19(27)14-16-9-11-22-12-10-16/h2-4,7-12,17H,5-6,13-15H2,1H3
• InChIKey: GSECBPZTHCFVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-{1-[2-(pyridin-4-yl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-{1-[2-(pyridin-4-yl)acetyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(pyridin-4-ylacetyl)piperidin-3-yl]-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): 1.9182235
• LogD (pH = 7.4): 2.029863
• Log P: 2.031547
• 摩尔折射率: 105.1451 cm^3
• 极化性: 40.248802 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -1.96
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4