methyl 4-[({1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)methyl]benzoate

• ChemBase编号: 346774
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H17ClN4O3/c1-27-19(26)14-8-6-13(7-9-14)10-21-18(25)17-12-24(23-22-17)11-15-4-2-3-5-16(15)20/h2-9,12H,10-11H2,1H3,(H,21,25)
• InChIKey: RNVXKRIWIIZSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}formamido)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[(2-chlorophenyl)methyl]-1,2,3-triazol-4-yl}formamido)methyl]benzoate
• 别名: methyl 4-[({[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 11.649477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5368643
• LogD (pH = 7.4): 3.5368428
• Log P: 3.5368645
• 摩尔折射率: 112.9768 cm^3
• 极化性: 38.23191 Å^3
• 极化表面积: 86.11 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: 1
• Log P: 3.14
• LOG S: -5.42
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6