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

• ChemBase编号: 427524
• 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)CCc2cn(nc2)C)CC1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-22-13-15(11-20-22)3-4-17(25)19-10-14-5-7-24(8-6-14)16-9-18(26)23(2)21-12-16/h9,11-14H,3-8,10H2,1-2H3,(H,19,25)
• InChIKey: QBIXAPSMPOAIIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.468601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20038457
• LogD (pH = 7.4): -0.20028122
• Log P: -0.20027989
• 摩尔折射率: 112.4217 cm^3
• 极化性: 37.294994 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: -1.07
• LOG S: -2.21
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6