N-benzyl-1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 658911
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(cc(c1)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H25N5O2/c1-16-11-17(2)13-19(12-16)21(28)23-9-10-27-15-20(24-25-27)22(29)26(3)14-18-7-5-4-6-8-18/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,23,28)
• InChIKey: TUHPCQSVRKAOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-1-{2-[(3,5-dimethylbenzoyl)amino]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.138503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3314257
• LogD (pH = 7.4): 3.331426
• Log P: 3.331426
• 摩尔折射率: 124.5773 cm^3
• 极化性: 42.019726 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.82
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7