cyclopentyl 4-({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 637929
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)Nc1ccc(cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C17H21N5O4/c1-10(14-20-17(25)22-21-14)18-16(24)19-12-8-6-11(7-9-12)15(23)26-13-4-2-3-5-13/h6-10,13H,2-5H2,1H3,(H2,18,19,24)(H2,20,21,22,25)
• InChIKey: YFQLZUUBVCOKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-[({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 8.38182
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.1689734
• LogD (pH = 7.4): 2.1298144
• Log P: 2.1695004
• 摩尔折射率: 94.0333 cm^3
• 极化性: 35.36759 Å^3
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 128.97 Å^2
• 可自由旋转的化学键: 6