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

• ChemBase编号: 346388
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1ccc(N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H17N5O2/c20-13(15-9-12-16-14(21)18-17-12)10-3-5-11(6-4-10)19-7-1-2-8-19/h3-6H,1-2,7-9H2,(H,15,20)(H2,16,17,18,21)
• InChIKey: CABQLXILBFRZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-4-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-4-(pyrrolidin-1-yl)benzamide
• 别名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 8.413608
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.69656634
• LogD (pH = 7.4): 0.6657802
• Log P: 0.7028741
• 摩尔折射率: 78.6092 cm^3
• 极化性: 28.855936 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.39
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 4