1-{2-[2-(3-methoxyphenyl)acetamido]ethyl}-N-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 548760
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(=O)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H25N5O3/c1-16-6-8-17(9-7-16)14-24-22(29)20-15-27(26-25-20)11-10-23-21(28)13-18-4-3-5-19(12-18)30-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: WEGHOOCPXOSWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methoxyphenyl)acetamido]ethyl}-N-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[2-(3-methoxyphenyl)acetamido]ethyl}-N-[(4-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{[(3-methoxyphenyl)acetyl]amino}ethyl)-N-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.720213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4168222
• LogD (pH = 7.4): 2.416804
• Log P: 2.4168227
• 摩尔折射率: 125.154 cm^3
• 极化性: 42.998768 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: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.33
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8