ethyl 5-[({[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl}amino)methyl]furan-2-carboxylate

• ChemBase编号: 445047
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C15H21N5O4/c1-5-23-13(21)12-7-6-11(24-12)8-16-15(22)18-14-17-10(4)20(19-14)9(2)3/h6-7,9H,5,8H2,1-4H3,(H2,16,18,19,22)
• InChIKey: LIOGUNICDZVQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[({[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl}amino)methyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)carbamoyl]amino}methyl)furan-2-carboxylate
• 别名: ethyl 5-[({[(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)amino]carbonyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 11.6793585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.482666
• LogD (pH = 7.4): 1.4826449
• Log P: 1.4826666
• 摩尔折射率: 99.7809 cm^3
• 极化性: 32.348465 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.58
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 7