N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 383695
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H26N6O3/c1-23-18(26)10-14(11-21-23)24-8-9-28-15(13-24)5-6-20-19(27)16-12-22-25-7-3-2-4-17(16)25/h10-12,15H,2-9,13H2,1H3,(H,20,27)
• InChIKey: YGDMETFSNVLETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.719026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49946976
• LogD (pH = 7.4): -0.49943113
• Log P: -0.49943045
• 摩尔折射率: 117.6725 cm^3
• 极化性: 38.85925 Å^3
• 极化表面积: 92.06 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: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.57
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5