1-(4-methoxyphenyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 746550
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)C1(c2ccc(cc2)OC)CCCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H22N4O3/c1-11(14-19-16(23)21-20-14)18-15(22)17(9-3-4-10-17)12-5-7-13(24-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,22)(H2,19,20,21,23)
• InChIKey: HLEYXLIUNJWPKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382628
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1041772
• LogD (pH = 7.4): 2.0650873
• Log P: 2.1047032
• 摩尔折射率: 88.1234 cm^3
• 极化性: 34.11566 Å^3
• 极化表面积: 91.82 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: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.26
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5