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

• ChemBase编号: 340259
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(nnn(c1)CCNC(=O)CCc1cc(c(cc1)OC)OC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1cc(CCC(=O)NCCn2nnc(c2)C(=O)N(Cc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C24H29N5O4/c1-28(16-19-7-5-4-6-8-19)24(31)20-17-29(27-26-20)14-13-25-23(30)12-10-18-9-11-21(32-2)22(15-18)33-3/h4-9,11,15,17H,10,12-14,16H2,1-3H3,(H,25,30)
• InChIKey: NUILSIYMEVBOCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.054194
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4139745
• LogD (pH = 7.4): 2.4139745
• Log P: 2.4139748
• 摩尔折射率: 136.0737 cm^3
• 极化性: 47.446476 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.55
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9