3-(1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}butanamide

• ChemBase编号: 321628
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CC(n2cncc2)C)CC1)C
• Canonical SMILES: O=C(CC(n1cncc1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-14(24-8-5-19-13-24)9-17(25)20-11-15-3-6-23(7-4-15)16-10-18(26)22(2)21-12-16/h5,8,10,12-15H,3-4,6-7,9,11H2,1-2H3,(H,20,25)
• InChIKey: FWGAQEBWDMTXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}butanamide
• IUPAC传统名: 3-(imidazol-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}butanamide
• 别名: 3-(1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.500077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0029564
• LogD (pH = 7.4): -0.53839654
• Log P: -0.4736798
• 摩尔折射率: 100.664 cm^3
• 极化性: 37.3802 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.87
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6