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

• ChemBase编号: 526562
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H16N6OS/c23-15(12-8-20-22-6-2-1-3-14(12)22)19-7-11-10-24-16(21-11)13-9-17-4-5-18-13/h4-5,8-10H,1-3,6-7H2,(H,19,23)
• InChIKey: ZHPOJATVUFIPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(2-pyrazin-2-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: 13.486156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6085161
• LogD (pH = 7.4): 0.6085544
• Log P: 0.60855526
• 摩尔折射率: 111.1942 cm^3
• 极化性: 34.21111 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.16
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4