4-chloro-3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase编号: 389493
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1cc(ccc1Cl)C(=O)NC(C)C)C
• InChI: InChI=1S/C17H23ClN6O2/c1-5-24-15(19-9-20-24)11(4)22-17(26)23-14-8-12(6-7-13(14)18)16(25)21-10(2)3/h6-11H,5H2,1-4H3,(H,21,25)(H2,22,23,26)
• InChIKey: QRJUJXBYIDWCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-chloro-3-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-N-isopropylbenzamide
• 别名: 4-chloro-3-[({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}carbonyl)amino]-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 11.983093
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0173435
• LogD (pH = 7.4): 2.0173717
• Log P: 2.0173829
• 摩尔折射率: 113.7013 cm^3
• 极化性: 37.6276 Å^3
• 极化表面积: 100.94 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: 4
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.54
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6