N-(butan-2-yl)-6-oxo-N-(pyridin-4-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 466491
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C(=O)(C1=NNC(=O)CC1)N(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)C1=NNC(=O)CC1)Cc1ccncc1)C
• InChI: InChI=1S/C15H20N4O2/c1-3-11(2)19(10-12-6-8-16-9-7-12)15(21)13-4-5-14(20)18-17-13/h6-9,11H,3-5,10H2,1-2H3,(H,18,20)
• InChIKey: QQCPTUGQKXGWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-6-oxo-N-(pyridin-4-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-(pyridin-4-ylmethyl)-N-(sec-butyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-(sec-butyl)-6-oxo-N-(pyridin-4-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8708123
• LogD (pH = 7.4): 0.9787686
• Log P: 0.98041016
• 摩尔折射率: 78.925 cm^3
• 极化性: 30.274576 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: 1.66
• LOG S: -1.42
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5