5-fluoro-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 856788
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1c(N2CC(CNC(=O)c3c(ccc(c3)F)C)CC2)cnn(c1=O)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-3-4-14(19)7-16(12)18(25)20-9-13-5-6-23(11-13)15-8-17(24)22(2)21-10-15/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H,20,25)
• InChIKey: OEILCDTZYWEHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 5-fluoro-2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 5-fluoro-2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.635672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2002364
• LogD (pH = 7.4): 1.2002374
• Log P: 1.2002374
• 摩尔折射率: 95.4237 cm^3
• 极化性: 34.43217 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4