N-benzyl-1-(2-{[3-(dimethylamino)phenyl]formamido}ethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 696460
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(N(C)C)ccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCNC(=O)c1cccc(c1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N6O2/c1-26(2)19-11-7-10-18(14-19)21(29)23-12-13-28-16-20(24-25-28)22(30)27(3)15-17-8-5-4-6-9-17/h4-11,14,16H,12-13,15H2,1-3H3,(H,23,29)
• InChIKey: OARIUYUATPJJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-{[3-(dimethylamino)phenyl]formamido}ethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-1-(2-{[3-(dimethylamino)phenyl]formamido}ethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-1-(2-{[3-(dimethylamino)benzoyl]amino}ethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.092267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4051254
• LogD (pH = 7.4): 2.4125319
• Log P: 2.412627
• 摩尔折射率: 128.9235 cm^3
• 极化性: 43.31801 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.44
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7