6-{3-oxo-3-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 701563
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H22N4O2S/c22-16-6-4-14(18-19-16)5-7-17(23)21-9-2-8-20(10-11-21)13-15-3-1-12-24-15/h1,3-4,6,12H,2,5,7-11,13H2,(H,19,22)
• InChIKey: NKEXUGUBUGPBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-oxo-3-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-oxo-3-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propyl}-2H-pyridazin-3-one
• 别名: 6-{3-oxo-3-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]propyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.504161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7402401
• LogD (pH = 7.4): 0.021940358
• Log P: 0.71280843
• 摩尔折射率: 95.3643 cm^3
• 极化性: 35.918335 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.49
• LOG S: -2.15
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5