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

• ChemBase编号: 844155
• 分子式: C25H34N6O2
• 平均质量: 450.57646
• 单一同位素质量: 450.27432436
• SMILES: c1(n(ncc1)C1CCN(Cc2nc([nH]c2)CCCC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C25H34N6O2/c1-3-4-10-22-26-17-20(28-22)18-30-15-12-21(13-16-30)31-23(11-14-27-31)29-25(32)24(33-2)19-8-6-5-7-9-19/h5-9,11,14,17,21,24H,3-4,10,12-13,15-16,18H2,1-2H3,(H,26,28)(H,29,32)
• InChIKey: CCSRYMWFQABPGB-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)-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxy-2-phenylacetamide
• 别名: N-(1-{1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.60606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1370219
• LogD (pH = 7.4): 2.6202996
• Log P: 2.9174342
• 摩尔折射率: 140.6549 cm^3
• 极化性: 49.602158 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.56
• LOG S: -5.69
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7