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

• ChemBase编号: 438174
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(n2nccc2)C)CC1)C
• Canonical SMILES: O=C(C(n1cccn1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O2/c1-13(23-7-3-6-19-23)17(25)18-11-14-4-8-22(9-5-14)15-10-16(24)21(2)20-12-15/h3,6-7,10,12-14H,4-5,8-9,11H2,1-2H3,(H,18,25)
• InChIKey: ZVRGDJUNPLGWJM-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)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(pyrazol-1-yl)propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-2-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.034816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23595576
• LogD (pH = 7.4): -0.23585065
• Log P: -0.2358493
• 摩尔折射率: 107.0916 cm^3
• 极化性: 35.53998 Å^3
• 极化表面积: 82.83 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: -0.71
• LOG S: -2.42
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5