N-{1-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 637847
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cn(nc2)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H22N6O2/c1-21-11-13(10-19-21)17(25)22-8-5-14(6-9-22)23-15(4-7-18-23)20-16(24)12-2-3-12/h4,7,10-12,14H,2-3,5-6,8-9H2,1H3,(H,20,24)
• InChIKey: KVMUNDOOQNUVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04355046
• LogD (pH = 7.4): 0.04363695
• Log P: 0.043638434
• 摩尔折射率: 115.7731 cm^3
• 极化性: 34.518543 Å^3
• 极化表面积: 85.05 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: -0.85
• LOG S: -2.28
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4