N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 540171
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)CC(NC(=O)c2ccc(c3nc[nH]n3)cc2)C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C21H21N5O2/c27-19-12-18(13-26(19)11-10-15-4-2-1-3-5-15)24-21(28)17-8-6-16(7-9-17)20-22-14-23-25-20/h1-9,14,18H,10-13H2,(H,24,28)(H,22,23,25)
• InChIKey: SGHCVMYSPVHYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-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): 2.25776
• LogD (pH = 7.4): 2.254023
• Log P: 2.2578514
• 摩尔折射率: 117.7741 cm^3
• 极化性: 40.483253 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.82
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6