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

• ChemBase编号: 676216
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2n(nc1)cccc2)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N6O2/c1-23-18(26)10-15(12-21-23)24-8-5-14(6-9-24)11-20-19(27)16-13-22-25-7-3-2-4-17(16)25/h2-4,7,10,12-14H,5-6,8-9,11H2,1H3,(H,20,27)
• InChIKey: PWNIDTADWVLECW-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)piperidin-4-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.613587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47705132
• LogD (pH = 7.4): 0.4770628
• Log P: 0.47706318
• 摩尔折射率: 114.7858 cm^3
• 极化性: 38.436348 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: 1.23
• LOG S: -2.92
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4