N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 439526
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: c1(Sc2c(NC(=O)c3ncn[nH]3)cccc2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1Sc1ccccc1NC(=O)c1[nH]ncn1)C
• InChI: InChI=1S/C14H14N6OS/c1-8-12(9(2)19-18-8)22-11-6-4-3-5-10(11)17-14(21)13-15-7-16-20-13/h3-7H,1-2H3,(H,17,21)(H,18,19)(H,15,16,20)
• InChIKey: FRHLVWCFAOMWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.8772306
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7350799
• LogD (pH = 7.4): 0.6071229
• Log P: 1.8842049
• 摩尔折射率: 90.0429 cm^3
• 极化性: 31.878777 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 2.31
• LOG S: -3.46
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4