N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 557816
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cccc2n1ncc2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N4OS/c1-22(19(24)17-9-5-8-16-10-11-20-23(16)17)12-15-13-25-18(21-15)14-6-3-2-4-7-14/h2-11,13H,12H2,1H3
• InChIKey: RXZZDYPOZYOYAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2105222
• LogD (pH = 7.4): 3.2106826
• Log P: 3.2106845
• 摩尔折射率: 119.1276 cm^3
• 极化性: 38.112484 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.04
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4