N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 509487
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: c1(c2n(nc1)cccc2)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1cnn2c1cccc2)Cc1sccc1C
• InChI: InChI=1S/C15H15N3OS/c1-11-6-8-20-14(11)10-17(2)15(19)12-9-16-18-7-4-3-5-13(12)18/h3-9H,10H2,1-2H3
• InChIKey: XFSIOXAEYGBTJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9519408
• LogD (pH = 7.4): 2.9519513
• Log P: 2.9519513
• 摩尔折射率: 91.3934 cm^3
• 极化性: 30.473227 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.83
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3