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

• ChemBase编号: 482681
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c1(nnn(c1)CCNC(=O)c1c(ccc(c1)OC)OC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C)OC
• InChI: InChI=1S/C22H25N5O4/c1-26(14-16-7-5-4-6-8-16)22(29)19-15-27(25-24-19)12-11-23-21(28)18-13-17(30-2)9-10-20(18)31-3/h4-10,13,15H,11-12,14H2,1-3H3,(H,23,28)
• InChIKey: WEIITYPJGZEWMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.723141
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9892404
• LogD (pH = 7.4): 1.9892404
• Log P: 1.9892406
• 摩尔折射率: 127.4213 cm^3
• 极化性: 43.563587 Å^3
• 极化表面积: 98.58 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: 1
• Log P: 1.79
• LOG S: -4.51
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7