2-methyl-N-{1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 353167
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(n(ncc1)C1CCN(c2nnc(cc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-15-5-3-4-6-18(15)21(28)23-19-9-12-22-27(19)17-10-13-26(14-11-17)20-8-7-16(2)24-25-20/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: XTIPYJMZGIALIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.508196
• LogD (pH = 7.4): 2.541572
• Log P: 2.5420148
• 摩尔折射率: 123.3504 cm^3
• 极化性: 40.626057 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.79
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4