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

• ChemBase编号: 630389
• 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(ccc(c3)F)Cl)CC2)cnn(c1=O)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)Cl
• InChI: InChI=1S/C17H18ClFN4O2/c1-22-16(24)7-13(9-21-22)23-5-4-11(10-23)8-20-17(25)14-6-12(19)2-3-15(14)18/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,20,25)
• InChIKey: LZSIFCPSKFDTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-fluoro-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-5-fluoro-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2-chloro-5-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: 13.002815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.29086
• LogD (pH = 7.4): 1.2908597
• Log P: 1.2908607
• 摩尔折射率: 95.1873 cm^3
• 极化性: 34.62102 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: 0.75
• LOG S: -2.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4