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

• ChemBase编号: 545351
• 分子式: C13H20N6OS2
• 平均质量: 340.4675
• 单一同位素质量: 340.11400129
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCCSc1sc(nn1)C)N
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C13H20N6OS2/c1-7-10(8(2)17-16-7)11(14)12(20)15-5-4-6-21-13-19-18-9(3)22-13/h11H,4-6,14H2,1-3H3,(H,15,20)(H,16,17)
• InChIKey: PXNCTVCMLQYLPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.349834
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0515907
• LogD (pH = 7.4): -0.48368767
• Log P: -0.19071661
• 摩尔折射率: 91.5165 cm^3
• 极化性: 34.014168 Å^3
• 极化表面积: 109.58 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: 3
• Log P: 0.69
• LOG S: -2.27
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 7