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

• ChemBase编号: 743679
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(nnc(c1)C(=O)NCCCC(=O)OC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)CCCNC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-28-19(26)13-8-14-22-21(27)18-15-25(24-23-18)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,15,20H,8,13-14H2,1H3,(H,22,27)
• InChIKey: WQGKNCBRYFTGED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.705873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.138661
• LogD (pH = 7.4): 3.1386423
• Log P: 3.1386614
• 摩尔折射率: 116.125 cm^3
• 极化性: 40.02562 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.75
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8