N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 776518
• 分子式: C16H14FN5O3
• 平均质量: 343.3124632
• 单一同位素质量: 343.10806755
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCn1[nH]c(=O)ccc1=O
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H14FN5O3/c17-11-3-1-2-10(8-11)15-12(9-19-20-15)16(25)18-6-7-22-14(24)5-4-13(23)21-22/h1-5,8-9H,6-7H2,(H,18,25)(H,19,20)(H,21,23)
• InChIKey: XVPZVOCFKCOEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5821705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.36565644
• LogD (pH = 7.4): 0.3629528
• Log P: 0.3657143
• 摩尔折射率: 88.2802 cm^3
• 极化性: 33.163876 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.97
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5