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

• ChemBase编号: 365584
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O2S/c22-15(13-10-18-21-4-2-1-3-14(13)21)17-9-12-11-24-16(19-12)20-5-7-23-8-6-20/h10-11H,1-9H2,(H,17,22)
• InChIKey: BDGDFYDLIQOLFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.505108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2066776
• LogD (pH = 7.4): 1.2070676
• Log P: 1.207073
• 摩尔折射率: 103.7548 cm^3
• 极化性: 34.220055 Å^3
• 极化表面积: 72.28 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: -0.08
• LOG S: -2.98
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4