4-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 328238
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(n(ncn1)Cc1ccc(F)cc1)C1CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncnc1C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C19H18FN5O/c20-17-3-1-14(2-4-17)11-25-19(22-13-23-25)16-9-18(26)24(12-16)10-15-5-7-21-8-6-15/h1-8,13,16H,9-12H2
• InChIKey: LTJZRUHERFUZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3480163
• LogD (pH = 7.4): 1.4560707
• Log P: 1.4576912
• 摩尔折射率: 106.4577 cm^3
• 极化性: 35.671352 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.65
• LOG S: -1.02
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5