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

• ChemBase编号: 388185
• 分子式: C17H18ClFN4O2
• 平均质量: 364.8018232
• 单一同位素质量: 364.11023174
• SMILES: c1c(N2CC(CNC(=O)c3c(cc(cc3)F)Cl)CC2)cnn(c1=O)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H18ClFN4O2/c1-22-16(24)7-13(9-21-22)23-5-4-11(10-23)8-20-17(25)14-3-2-12(19)6-15(14)18/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,20,25)
• InChIKey: CZPFYOXDUSXXOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.444446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2908599
• LogD (pH = 7.4): 1.2908603
• Log P: 1.2908607
• 摩尔折射率: 95.1873 cm^3
• 极化性: 34.62704 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: 0.79
• LOG S: -2.53
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4