N-methyl-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 473289
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: N1=C(C(=O)N(CCCn2nccc2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C12H17N5O2/c1-16(7-3-9-17-8-2-6-13-17)12(19)10-4-5-11(18)15-14-10/h2,6,8H,3-5,7,9H2,1H3,(H,15,18)
• InChIKey: JWZPZOQSUUKQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-N-[3-(pyrazol-1-yl)propyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-methyl-6-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5328915
• LogD (pH = 7.4): -0.532779
• Log P: -0.53275526
• 摩尔折射率: 80.6357 cm^3
• 极化性: 26.192158 Å^3
• 极化表面积: 79.59 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: -1.83
• LOG S: -0.87
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5