N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide

• ChemBase编号: 505051
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: n1c(sc(c1C)C)C(NC(=O)Cc1c(=O)[nH][nH]c(=O)c1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C14H18N4O3S/c1-4-10(14-15-7(2)8(3)22-14)16-11(19)5-9-6-12(20)17-18-13(9)21/h6,10H,4-5H2,1-3H3,(H,16,19)(H,17,20)(H,18,21)
• InChIKey: RWAWHGBNHBVHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.853611
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.047070853
• LogD (pH = 7.4): 0.046242442
• Log P: 0.047600206
• 摩尔折射率: 81.8075 cm^3
• 极化性: 30.978767 Å^3
• 极化表面积: 100.19 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: 1.35
• LOG S: -2.7
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 5