2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 578206
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1cc(OC)ccc1)CC(C)C)N
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CSc1[nH]nc(n1)N)CC(C)C
• InChI: InChI=1S/C16H23N5O2S/c1-11(2)8-21(9-12-5-4-6-13(7-12)23-3)14(22)10-24-16-18-15(17)19-20-16/h4-7,11H,8-10H2,1-3H3,(H3,17,18,19,20)
• InChIKey: PCBXBRRQXKAISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-isobutyl-N-(3-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.448832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3713703
• LogD (pH = 7.4): 2.3713632
• Log P: 2.3714013
• 摩尔折射率: 98.4659 cm^3
• 极化性: 36.68552 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.07
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 8