3-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 740309
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1c(N2CC(CNC(=O)c3ncccc3O)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ncccc1O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H19N5O3/c1-20-14(23)7-12(9-19-20)21-6-4-11(10-21)8-18-16(24)15-13(22)3-2-5-17-15/h2-3,5,7,9,11,22H,4,6,8,10H2,1H3,(H,18,24)
• InChIKey: RFWNNYNFYXJFFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.542382
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.054838195
• LogD (pH = 7.4): -0.17005028
• Log P: 0.05872664
• 摩尔折射率: 89.6181 cm^3
• 极化性: 32.738674 Å^3
• 极化表面积: 98.13 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.12
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4