N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 685962
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H26N6O2/c1-22-12-15(10-20-22)13-24(16-5-6-16)19(27)14-25-18(26)9-17(11-21-25)23-7-3-2-4-8-23/h9-12,16H,2-8,13-14H2,1H3
• InChIKey: OCELKDMFOOVSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.536612
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1889026
• LogD (pH = 7.4): 0.18898207
• Log P: 0.18898308
• 摩尔折射率: 115.1212 cm^3
• 极化性: 38.408928 Å^3
• 极化表面积: 74.04 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: 0
• Log P: -0.27
• LOG S: -2.98
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6