N-({1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 478636
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccs1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C17H20N4O4S/c22-14-7-12(16(24)20-19-14)8-15(23)21-5-1-3-11(10-21)9-18-17(25)13-4-2-6-26-13/h2,4,6-7,11H,1,3,5,8-10H2,(H,18,25)(H,19,22)(H,20,24)
• InChIKey: YNBHYDLFWJLFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.401297
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.75444096
• LogD (pH = 7.4): -0.7548194
• Log P: -0.754436
• 摩尔折射率: 95.9957 cm^3
• 极化性: 36.009182 Å^3
• 极化表面积: 107.61 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: 0.45
• LOG S: -2.33
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 5