N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-{pyrazolo[1,5-a]pyridine-3-carbonyl}morpholin-3-yl)acetamide

• ChemBase编号: 610642
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(C(=O)N2C(CC(=O)NCCc3nc[nH]c3)COCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cnn2c1cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H22N6O3/c26-18(21-5-4-14-10-20-13-22-14)9-15-12-28-8-7-24(15)19(27)16-11-23-25-6-2-1-3-17(16)25/h1-3,6,10-11,13,15H,4-5,7-9,12H2,(H,20,22)(H,21,26)
• InChIKey: KVRXOATXGNASBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-{pyrazolo[1,5-a]pyridine-3-carbonyl}morpholin-3-yl)acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(4-{pyrazolo[1,5-a]pyridine-3-carbonyl}morpholin-3-yl)acetamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.09788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0904514
• LogD (pH = 7.4): -0.35336778
• Log P: -0.30134076
• 摩尔折射率: 112.8419 cm^3
• 极化性: 39.14296 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.93
• LOG S: -1.65
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 6