4-(2-phenoxyphenyl)-3-(pyridin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 763852
• 分子式: C20H16N4O2
• 平均质量: 344.36664
• 单一同位素质量: 344.12732577
• SMILES: n1(c(n[nH]c1=O)Cc1ccncc1)c1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1Oc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H16N4O2/c25-20-23-22-19(14-15-10-12-21-13-11-15)24(20)17-8-4-5-9-18(17)26-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,25)
• InChIKey: KXXHFMZIEWJVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenoxyphenyl)-3-(pyridin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-phenoxyphenyl)-5-(pyridin-4-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2-phenoxyphenyl)-5-(pyridin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.622584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3248155
• LogD (pH = 7.4): 3.4346232
• Log P: 3.4387307
• 摩尔折射率: 96.6457 cm^3
• 极化性: 37.198715 Å^3
• 极化表面积: 66.82 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: 1
• Log P: 3.96
• LOG S: -3.8
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5