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

• ChemBase编号: 534859
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C4CC4)ccn3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H22N6O2/c1-11-15(19-10-18-11)17(25)22-8-5-13(6-9-22)23-14(4-7-20-23)21-16(24)12-2-3-12/h4,7,10,12-13H,2-3,5-6,8-9H2,1H3,(H,18,19)(H,21,24)
• InChIKey: AAXQPUHBLVNOIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.922529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5828226
• LogD (pH = 7.4): -0.45343325
• Log P: -0.45132035
• 摩尔折射率: 104.2935 cm^3
• 极化性: 34.529835 Å^3
• 极化表面积: 95.91 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: 2
• Log P: -0.2
• LOG S: -2.84
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4