6-oxo-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 780156
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: N1=C(C(=O)NC(c2c(n3nccc3)cccc2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C16H17N5O2/c1-11(18-16(23)13-7-8-15(22)20-19-13)12-5-2-3-6-14(12)21-10-4-9-17-21/h2-6,9-11H,7-8H2,1H3,(H,18,23)(H,20,22)
• InChIKey: CWJBAEXEMFYJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.632273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1808376
• LogD (pH = 7.4): 1.1808714
• Log P: 1.1808946
• 摩尔折射率: 85.2743 cm^3
• 极化性: 32.717022 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.57
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4