N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 388424
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: n1c(C(=O)NC2CC(=O)N(C2)Cc2ccc(F)cc2)ccc(=O)n1C
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H17FN4O3/c1-21-15(23)7-6-14(20-21)17(25)19-13-8-16(24)22(10-13)9-11-2-4-12(18)5-3-11/h2-7,13H,8-10H2,1H3,(H,19,25)
• InChIKey: GHGBWOPJUDPOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.813834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41392872
• LogD (pH = 7.4): 0.41392732
• Log P: 0.41392878
• 摩尔折射率: 88.7777 cm^3
• 极化性: 33.009827 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.7
• LOG S: -1.79
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4