methyl 4-{[(2-{4-[(2-methylphenyl)carbamoyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 333312
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(nnn(c1)CCNCc1ccc(C(=O)OC)cc1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCn1nnc(c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H23N5O3/c1-15-5-3-4-6-18(15)23-20(27)19-14-26(25-24-19)12-11-22-13-16-7-9-17(10-8-16)21(28)29-2/h3-10,14,22H,11-13H2,1-2H3,(H,23,27)
• InChIKey: WWOOVVCUIVVCIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47820106
• LogD (pH = 7.4): 2.0989552
• Log P: 3.3749332
• 摩尔折射率: 122.8834 cm^3
• 极化性: 41.635307 Å^3
• 极化表面积: 98.14 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: 7
• 质子供体: 2
• Log P: 2.01
• LOG S: -4.64
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8