N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 598953
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)c1ccccn1)C
• InChI: InChI=1S/C14H19N5OS/c1-10(2)9-21-14-18-17-12(19(14)3)8-16-13(20)11-6-4-5-7-15-11/h4-7,10H,8-9H2,1-3H3,(H,16,20)
• InChIKey: ZSEQDWKJDIHTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-{[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.403391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6110789
• LogD (pH = 7.4): 1.6111257
• Log P: 1.6111264
• 摩尔折射率: 85.5371 cm^3
• 极化性: 31.85475 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5