2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[(2-methylphenyl)methyl]cyclopropyl}acetamide

• ChemBase编号: 612286
• 分子式: C15H18N4OS2
• 平均质量: 334.45962
• 单一同位素质量: 334.09220322
• SMILES: s1c(nnc1N)SCC(=O)NC1(CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(NC1(CC1)Cc1ccccc1C)CSc1nnc(s1)N
• InChI: InChI=1S/C15H18N4OS2/c1-10-4-2-3-5-11(10)8-15(6-7-15)17-12(20)9-21-14-19-18-13(16)22-14/h2-5H,6-9H2,1H3,(H2,16,18)(H,17,20)
• InChIKey: PVHTTZQTVWPLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[(2-methylphenyl)methyl]cyclopropyl}acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[(2-methylphenyl)methyl]cyclopropyl}acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[1-(2-methylbenzyl)cyclopropyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.242772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4153533
• LogD (pH = 7.4): 2.4153547
• Log P: 2.415355
• 摩尔折射率: 92.2558 cm^3
• 极化性: 34.366642 Å^3
• 极化表面积: 80.9 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: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.07
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6