N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 397828
• 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)C(n2nccc2)CC)CC1)C
• Canonical SMILES: CCC(n1cccn1)C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-3-16(24-8-4-7-20-24)18(26)19-12-14-5-9-23(10-6-14)15-11-17(25)22(2)21-13-15/h4,7-8,11,13-14,16H,3,5-6,9-10,12H2,1-2H3,(H,19,26)
• InChIKey: WLHUIGJJOIFNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.083884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28656724
• LogD (pH = 7.4): 0.28667176
• Log P: 0.2866731
• 摩尔折射率: 111.6156 cm^3
• 极化性: 37.37412 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: -0.18
• LOG S: -2.97
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6