2-(5-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 409723
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc2c(nc1)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnc2c(c1)CCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN5O/c20-15-6-4-12(5-7-15)11-25-19(23-18(24-25)9-17(21)26)14-8-13-2-1-3-16(13)22-10-14/h4-8,10H,1-3,9,11H2,(H2,21,26)
• InChIKey: WSYFJFRVXLMJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(5-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[5-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1-(4-fluorobenzyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.190248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.706912
• LogD (pH = 7.4): 2.793921
• Log P: 2.7951596
• 摩尔折射率: 117.1573 cm^3
• 极化性: 36.18171 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.81
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5