6-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]piperazine-2-carboxamide

• ChemBase编号: 678845
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)C1NC(=O)CNC1
• Canonical SMILES: O=C(C1CNCC(=O)N1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C17H19N5O3/c23-15-11-18-10-14(20-15)17(25)19-8-9-22-16(24)7-6-13(21-22)12-4-2-1-3-5-12/h1-7,14,18H,8-11H2,(H,19,25)(H,20,23)
• InChIKey: MJAAMAZLRWAXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]piperazine-2-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazine-2-carboxamide
• 别名: 6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]piperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.737911
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8484777
• LogD (pH = 7.4): -0.9875429
• Log P: -0.9509799
• 摩尔折射率: 91.7078 cm^3
• 极化性: 34.79266 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.32
• LOG S: -1.87
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5