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

• ChemBase编号: 441113
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1c(N2CC(CNC(=O)c3c(Cl)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccccc1Cl)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H19ClN4O2/c1-21-16(23)8-13(10-20-21)22-7-6-12(11-22)9-19-17(24)14-4-2-3-5-15(14)18/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,19,24)
• InChIKey: JBVJHMOIRHWYOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.60755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.148158
• LogD (pH = 7.4): 1.1481584
• Log P: 1.1481588
• 摩尔折射率: 94.9709 cm^3
• 极化性: 34.879116 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: 0.5
• LOG S: -2.16
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4