3-acetamido-N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 462639
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C17H22N6O2/c1-11-18-16(22-21-11)9-13-3-5-14(6-4-13)20-17(25)23-8-7-15(10-23)19-12(2)24/h3-6,15H,7-10H2,1-2H3,(H,19,24)(H,20,25)(H,18,21,22)
• InChIKey: QBJRUNOTKLRJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: 3-acetamido-N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}pyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.24094
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7065153
• LogD (pH = 7.4): -0.70371693
• Log P: -0.70362496
• 摩尔折射率: 96.1256 cm^3
• 极化性: 35.12448 Å^3
• 极化表面积: 103.01 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: 4
• 质子供体: 3
• Log P: -1.18
• LOG S: -2.0
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4