N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 627500
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: N1(C(=O)CC(NC(=O)c2ccc(c3nc[nH]n3)cc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H18FN5O2/c21-16-3-1-2-13(8-16)10-26-11-17(9-18(26)27)24-20(28)15-6-4-14(5-7-15)19-22-12-23-25-19/h1-8,12,17H,9-11H2,(H,24,28)(H,22,23,25)
• InChIKey: KIJSRVGTQNQHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.444738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.130431
• LogD (pH = 7.4): 2.1266942
• Log P: 2.1305225
• 摩尔折射率: 113.2355 cm^3
• 极化性: 38.32966 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.76
• LOG S: -3.47
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5