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

• ChemBase编号: 686095
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1c(cc(C(=O)NCC)cc1)C)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NC(c1ncnn1CC)C
• InChI: InChI=1S/C17H24N6O2/c1-5-18-16(24)13-7-8-14(11(3)9-13)22-17(25)21-12(4)15-19-10-20-23(15)6-2/h7-10,12H,5-6H2,1-4H3,(H,18,24)(H2,21,22,25)
• InChIKey: OPEPSNPVXFLUQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.038167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5101453
• LogD (pH = 7.4): 1.5101832
• Log P: 1.5101846
• 摩尔折射率: 109.5189 cm^3
• 极化性: 35.62194 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: 1.37
• LOG S: -2.88
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6