N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 542658
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1=C(C(=O)NC2CN(Cc3ccc(CC(C)C)cc3)CCC2)CCC(=O)N1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)12-16-5-7-17(8-6-16)13-25-11-3-4-18(14-25)22-21(27)19-9-10-20(26)24-23-19/h5-8,15,18H,3-4,9-14H2,1-2H3,(H,22,27)(H,24,26)
• InChIKey: IOZXXDWXVRSHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.3645919
• LogD (pH = 7.4): 2.1309452
• Log P: 2.852288
• 摩尔折射率: 106.5159 cm^3
• 极化性: 41.0836 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.64183
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 3.99
• LOG S: -4.35
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4