1-methyl-6-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 776731
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(C(=O)NC2CCN(Cc3sccc3)CC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H20N4O2S/c1-19-15(21)5-4-14(18-19)16(22)17-12-6-8-20(9-7-12)11-13-3-2-10-23-13/h2-5,10,12H,6-9,11H2,1H3,(H,17,22)
• InChIKey: USSYZMZMEAVTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[1-(2-thienylmethyl)piperidin-4-yl]-1,6-dihydropyridazine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.13
• LOG S: -3.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.9346325
• LogD (pH = 7.4): -0.18930897
• Log P: 0.9672667
• 摩尔折射率: 90.8015 cm^3
• 极化性: 34.0838 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.72313
• 质子受体: 4
• 质子供体: 1