2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 786943
• 分子式: C13H16ClN5O2S
• 平均质量: 341.81644
• 单一同位素质量: 341.07132346
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CC(c1nnc(s1)NC(=O)Cn1nc(Cl)ccc1=O)CCC
• InChI: InChI=1S/C13H16ClN5O2S/c1-3-4-8(2)12-16-17-13(22-12)15-10(20)7-19-11(21)6-5-9(14)18-19/h5-6,8H,3-4,7H2,1-2H3,(H,15,17,20)
• InChIKey: YWOYRXGTIIMQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.2393265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9899462
• LogD (pH = 7.4): 1.9893554
• Log P: 1.9899547
• 摩尔折射率: 87.652 cm^3
• 极化性: 31.62425 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.32
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6