4-(pyridin-2-yl)-N-(trimethyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 627533
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H22N6O/c1-12-15(13(2)20(3)19-12)18-16(23)22-10-8-21(9-11-22)14-6-4-5-7-17-14/h4-7H,8-11H2,1-3H3,(H,18,23)
• InChIKey: UOURMLJNRMVSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-yl)-N-(trimethyl-1H-pyrazol-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(pyridin-2-yl)-N-(trimethylpyrazol-4-yl)piperazine-1-carboxamide
• 别名: 4-pyridin-2-yl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.302793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3308168
• LogD (pH = 7.4): 1.1565837
• Log P: 1.1985792
• 摩尔折射率: 102.7409 cm^3
• 极化性: 33.08825 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.92
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2