N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 644483
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n12c(C(=O)NCC3CN(c4cc(=O)n(nc4)C)CC3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H20N6O2/c1-22-17(25)9-15(11-21-22)23-8-6-13(12-23)10-19-18(26)16-4-2-3-14-5-7-20-24(14)16/h2-5,7,9,11,13H,6,8,10,12H2,1H3,(H,19,26)
• InChIKey: OLEAAYAFJSCCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.686286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.006003421
• LogD (pH = 7.4): -0.0059483605
• Log P: -0.0059476383
• 摩尔折射率: 109.9635 cm^3
• 极化性: 36.598454 Å^3
• 极化表面积: 82.31 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.9
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4