N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 464312
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-25-18(14-17(24-25)15-6-3-2-4-7-15)23-20(27)26-12-8-16(9-13-26)28-19-21-10-5-11-22-19/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,23,27)
• InChIKey: KHAIXTGJIBQGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methyl-5-phenylpyrazol-3-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.177926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.282399
• LogD (pH = 7.4): 2.2824748
• Log P: 2.2824764
• 摩尔折射率: 116.9065 cm^3
• 极化性: 40.988804 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.61
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4