2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 612628
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H24N6O3/c1-11-14(17(26)21-20-11)8-15(24)18-9-12-3-5-23(6-4-12)13-7-16(25)22(2)19-10-13/h7,10,12H,3-6,8-9H2,1-2H3,(H,18,24)(H2,20,21,26)
• InChIKey: JGRMHRAAFGYAGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.91914
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7701361
• LogD (pH = 7.4): -1.8756219
• Log P: -1.7685821
• 摩尔折射率: 109.6359 cm^3
• 极化性: 36.081074 Å^3
• 极化表面积: 106.14 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: 3
• Log P: -0.59
• LOG S: -2.63
• 极化表面积: 115.88 Å^2
• 可自由旋转的化学键: 5