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

• ChemBase编号: 470895
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c2n(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnn2c1CCCC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-22(19(24)16-11-20-23-10-6-5-9-17(16)23)12-15-13-25-18(21-15)14-7-3-2-4-8-14/h2-4,7-8,11,13H,5-6,9-10,12H2,1H3
• InChIKey: ZQMRXNUDFHRWBH-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]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.88158
• LogD (pH = 7.4): 2.881724
• Log P: 2.8817258
• 摩尔折射率: 120.7767 cm^3
• 极化性: 37.77827 Å^3
• 极化表面积: 51.02 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: 2.66
• LOG S: -4.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4