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

• ChemBase编号: 338566
• 分子式: C13H19N5OS2
• 平均质量: 325.45286
• 单一同位素质量: 325.10310225
• SMILES: s1c(nnc1C)SCC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H19N5OS2/c1-8-11(9(2)16-15-8)5-4-6-14-12(19)7-20-13-18-17-10(3)21-13/h4-7H2,1-3H3,(H,14,19)(H,15,16)
• InChIKey: LBVSXCFDKWVSIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.61
• LOG S: -2.09
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 88.4104 cm^3
• 极化性: 32.4897 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.547056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8565779
• LogD (pH = 7.4): 0.85998154
• Log P: 0.8600251