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

• ChemBase编号: 456734
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(C(=O)NC2CN(Cc3sccc3)CCC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C16H20N4O2S/c1-19-15(21)7-6-14(18-19)16(22)17-12-4-2-8-20(10-12)11-13-5-3-9-23-13/h3,5-7,9,12H,2,4,8,10-11H2,1H3,(H,17,22)
• InChIKey: NJYVQNDXDVICGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0315467
• LogD (pH = 7.4): 0.7313071
• Log P: 1.4246696
• 摩尔折射率: 90.5807 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4