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

• ChemBase编号: 749827
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H26N6O/c1-16-5-3-4-6-19(16)21(28)24-20-7-10-22-27(20)18-8-11-26(12-9-18)15-17-13-23-25(2)14-17/h3-7,10,13-14,18H,8-9,11-12,15H2,1-2H3,(H,24,28)
• InChIKey: IMZQHOWAINHXIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14536998
• LogD (pH = 7.4): 1.6127284
• Log P: 2.2748423
• 摩尔折射率: 133.7565 cm^3
• 极化性: 41.438076 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.9
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5