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

• ChemBase编号: 659776
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2nc([nH]c2)CCCC)CC1)NC(=O)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)n1nccc1NC(=O)C
• InChI: InChI=1S/C18H28N6O/c1-3-4-5-17-19-12-15(22-17)13-23-10-7-16(8-11-23)24-18(6-9-20-24)21-14(2)25/h6,9,12,16H,3-5,7-8,10-11,13H2,1-2H3,(H,19,22)(H,21,25)
• InChIKey: ZYFKZFGQEMATEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.118872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62618786
• LogD (pH = 7.4): 0.85753864
• Log P: 1.1551262
• 摩尔折射率: 109.8436 cm^3
• 极化性: 37.48429 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -4.4
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5