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

• ChemBase编号: 579372
• 分子式: C14H18ClN5O2S
• 平均质量: 355.84302
• 单一同位素质量: 355.08697352
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1c(ccc(c1)Cl)OC)CC)N
• Canonical SMILES: CCN(C(=O)CSc1[nH]nc(n1)N)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C14H18ClN5O2S/c1-3-20(7-9-6-10(15)4-5-11(9)22-2)12(21)8-23-14-17-13(16)18-19-14/h4-6H,3,7-8H2,1-2H3,(H3,16,17,18,19)
• InChIKey: ZXQSLACYKNGBCM-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-[(5-chloro-2-methoxyphenyl)methyl]-N-ethylacetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethylacetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(5-chloro-2-methoxybenzyl)-N-ethylacetamide

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): 2.08792
• LogD (pH = 7.4): 2.0879126
• Log P: 2.0879507
• 摩尔折射率: 94.2751 cm^3
• 极化性: 34.922337 Å^3
• 极化表面积: 97.13 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: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 7