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

• ChemBase编号: 834122
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)Cc1sccc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1cccs1)Cc1cccnc1
• InChI: InChI=1S/C13H12N4OS/c18-13-16-15-12(7-10-3-1-5-14-8-10)17(13)9-11-4-2-6-19-11/h1-6,8H,7,9H2,(H,16,18)
• InChIKey: PCVOEXRMXRBUQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.624335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9015238
• LogD (pH = 7.4): 1.9152412
• Log P: 1.9178395
• 摩尔折射率: 72.1298 cm^3
• 极化性: 27.41032 Å^3
• 极化表面积: 57.59 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.4
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4