1-(pyridazine-3-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 376586
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: N1(C(=O)c2nnccc2)C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cccnn1)NCc1ccccn1
• InChI: InChI=1S/C16H18N6O2/c23-15(19-10-12-4-1-2-6-18-12)14-11-17-8-9-22(14)16(24)13-5-3-7-20-21-13/h1-7,14,17H,8-11H2,(H,19,23)
• InChIKey: FIBRAJHIYZLLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridazine-3-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(pyridazine-3-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-(3-pyridazinylcarbonyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.910144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9711
• LogD (pH = 7.4): -1.5478977
• Log P: -1.3813366
• 摩尔折射率: 87.5019 cm^3
• 极化性: 33.173214 Å^3
• 极化表面积: 100.11 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: 6
• 质子供体: 2
• Log P: -2.89
• LOG S: 0.49
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 4