1-[2-(3-cyclopentylpropanamido)ethyl]-N-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 701823
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)CCNC(=O)CCC1CCCC1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(CCC1CCCC1)NCCn1nnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c25-18(11-10-15-6-4-5-7-15)20-12-13-24-14-17(22-23-24)19(26)21-16-8-2-1-3-9-16/h1-3,8-9,14-15H,4-7,10-13H2,(H,20,25)(H,21,26)
• InChIKey: AJECGEWTTPFKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-cyclopentylpropanamido)ethyl]-N-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(3-cyclopentylpropanamido)ethyl]-N-phenyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(3-cyclopentylpropanoyl)amino]ethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.743745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8219311
• LogD (pH = 7.4): 2.821913
• Log P: 2.8219316
• 摩尔折射率: 111.6508 cm^3
• 极化性: 37.78818 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.74
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8