N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 521221
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: CC(c1cn2c(n1)scn2)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C14H16N6OS/c1-9(11-7-20-14(18-11)22-8-16-20)17-13(21)10-6-15-19-5-3-2-4-12(10)19/h6-9H,2-5H2,1H3,(H,17,21)
• InChIKey: XBOZBLJNBUHCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.603275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3521869
• LogD (pH = 7.4): 1.3526956
• Log P: 1.3527024
• 摩尔折射率: 115.615 cm^3
• 极化性: 30.60006 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.26
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3