N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 707877
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C20H23N7O/c1-15-17(16-7-4-3-5-8-16)18(25(2)24-15)23-20(28)27-13-11-26(12-14-27)19-21-9-6-10-22-19/h3-10H,11-14H2,1-2H3,(H,23,28)
• InChIKey: AOYXALQGGJGGFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethyl-4-phenylpyrazol-3-yl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
• 别名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-4-pyrimidin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.08262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1116135
• LogD (pH = 7.4): 2.1139936
• Log P: 2.1140249
• 摩尔折射率: 120.4344 cm^3
• 极化性: 41.36571 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3