1-methyl-6-oxo-N-[3-(pyridin-4-yl)propyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 616229
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1c(C(=O)NCCCc2ccncc2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCCCc1ccncc1
• InChI: InChI=1S/C14H16N4O2/c1-18-13(19)5-4-12(17-18)14(20)16-8-2-3-11-6-9-15-10-7-11/h4-7,9-10H,2-3,8H2,1H3,(H,16,20)
• InChIKey: KVCKYAQUDQLQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[3-(pyridin-4-yl)propyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[3-(pyridin-4-yl)propyl]pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[3-(4-pyridinyl)propyl]-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.641107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42643633
• LogD (pH = 7.4): 0.5413932
• Log P: 0.5431366
• 摩尔折射率: 75.6596 cm^3
• 极化性: 28.195522 Å^3
• 极化表面积: 74.66 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: -0.39
• LOG S: -3.83
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5