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

• ChemBase编号: 552193
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC=C)c2n(nc1)CCCC2
• Canonical SMILES: C=CCN(C(=O)c1cnn2c1CCCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O/c1-2-10-21(13-14-6-8-15(19)9-7-14)18(23)16-12-20-22-11-4-3-5-17(16)22/h2,6-9,12H,1,3-5,10-11,13H2
• InChIKey: KFBOAHMXPDLRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-allyl-N-(4-fluorobenzyl)-4,5,6,7-tetrahydropyrazolo[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): 2.9906049
• LogD (pH = 7.4): 2.9906423
• Log P: 2.9906428
• 摩尔折射率: 100.368 cm^3
• 极化性: 32.832462 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5