2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 414812
• 分子式: C13H21N7OS
• 平均质量: 323.41714
• 单一同位素质量: 323.15282933
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CSc1nc(n[nH]1)CC)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C13H21N7OS/c1-5-10-15-13(18-16-10)22-7-12(21)19(4)6-11-17-14-8-20(11)9(2)3/h8-9H,5-7H2,1-4H3,(H,15,16,18)
• InChIKey: FUGKGTBDAAYQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.622939
• LogD (pH = 7.4): 0.56771445
• Log P: 0.623818
• 摩尔折射率: 89.4255 cm^3
• 极化性: 32.539623 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.21
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7