N-(1-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 326294
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: c1(n(ncc1)C1CCN(c2nnc(c3n(ccn3)C)cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C20H24N8O/c1-26-13-10-21-19(26)16-4-5-18(25-24-16)27-11-7-15(8-12-27)28-17(6-9-22-28)23-20(29)14-2-3-14/h4-6,9-10,13-15H,2-3,7-8,11-12H2,1H3,(H,23,29)
• InChIKey: UHGZVVQHAQUAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3366289
• LogD (pH = 7.4): 1.3386455
• Log P: 1.3386716
• 摩尔折射率: 133.0275 cm^3
• 极化性: 41.189472 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.57
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5