2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 323708
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)Cc1c(C)[nH][nH]c1=O)C
• InChI: InChI=1S/C13H19N5O2S/c1-4-5-7(2)12-17-18-13(21-12)14-10(19)6-9-8(3)15-16-11(9)20/h7H,4-6H2,1-3H3,(H,14,18,19)(H2,15,16,20)
• InChIKey: OGJAQNJHTMXXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9137135
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0628705
• LogD (pH = 7.4): 0.956198
• Log P: 1.0644428
• 摩尔折射率: 94.0101 cm^3
• 极化性: 30.109497 Å^3
• 极化表面积: 96.01 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: 4
• 质子供体: 3
• Log P: 1.79
• LOG S: -2.99
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6