N'-(2-fluorophenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}ethanediamide

• ChemBase编号: 837595
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: c1c(N2CC(CNC(=O)C(=O)Nc3c(F)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)Nc1ccccc1F
• InChI: InChI=1S/C18H20FN5O3/c1-23-16(25)8-13(10-21-23)24-7-6-12(11-24)9-20-17(26)18(27)22-15-5-3-2-4-14(15)19/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,20,26)(H,22,27)
• InChIKey: SCJDXEZWJSBLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluorophenyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}ethanediamide
• IUPAC传统名: N'-(2-fluorophenyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}ethanediamide
• 别名: N-(2-fluorophenyl)-N'-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 10.062328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22652544
• LogD (pH = 7.4): 0.22564146
• Log P: 0.2265376
• 摩尔折射率: 99.7842 cm^3
• 极化性: 35.98754 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -0.1
• LOG S: -3.14
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5