2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}acetamide

• ChemBase编号: 416538
• 分子式: C15H16N6OS2
• 平均质量: 360.45714
• 单一同位素质量: 360.08270116
• SMILES: c1(Sc2c(NC(=O)Cc3sc(nn3)N)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)Cc1nnc(s1)N
• InChI: InChI=1S/C15H16N6OS2/c1-8-14(9(2)19-18-8)23-11-6-4-3-5-10(11)17-12(22)7-13-20-21-15(16)24-13/h3-6H,7H2,1-2H3,(H2,16,21)(H,17,22)(H,18,19)
• InChIKey: ZFNCPXRFBARPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}acetamide
• IUPAC传统名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}acetamide
• 别名: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.722573
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8758073
• LogD (pH = 7.4): 1.877058
• Log P: 1.877076
• 摩尔折射率: 100.7377 cm^3
• 极化性: 35.87535 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.99
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5