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

• ChemBase编号: 779952
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)c2ccc(n3nccc3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H24N6O2/c1-25-20(28)13-19(15-24-25)26-11-7-16(8-12-26)14-22-21(29)17-3-5-18(6-4-17)27-10-2-9-23-27/h2-6,9-10,13,15-16H,7-8,11-12,14H2,1H3,(H,22,29)
• InChIKey: MIXYSQSCOXLHFP-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}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.386476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0328856
• LogD (pH = 7.4): 1.0329437
• Log P: 1.0329446
• 摩尔折射率: 113.2276 cm^3
• 极化性: 41.87372 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: 1.9
• LOG S: -3.69
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5