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

• ChemBase编号: 418520
• 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(c(OC)ccc1)OC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H25N5O4/c1-26(14-16-8-5-4-6-9-16)22(29)18-15-27(25-24-18)13-12-23-21(28)17-10-7-11-19(30-2)20(17)31-3/h4-11,15H,12-14H2,1-3H3,(H,23,28)
• InChIKey: DCVCZTWKNQHKQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.802893
• 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: 43.565937 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: 1.44
• LOG S: -4.57
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7