1-[(4-methylphenyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 387915
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(ncn[nH]1)C(NC(=O)C1(Nc2ccc(cc2)C)CCCC1)C
• Canonical SMILES: CC(c1ncn[nH]1)NC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H23N5O/c1-12-5-7-14(8-6-12)21-17(9-3-4-10-17)16(23)20-13(2)15-18-11-19-22-15/h5-8,11,13,21H,3-4,9-10H2,1-2H3,(H,20,23)(H,18,19,22)
• InChIKey: WTLOXTUNLSTLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)amino]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide
• 别名: 1-[(4-methylphenyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.2236185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4192786
• LogD (pH = 7.4): 2.3619218
• Log P: 2.4210792
• 摩尔折射率: 91.8445 cm^3
• 极化性: 33.96592 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.34
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5