N-phenyl-1-{2-[(2,3,4-trimethoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 722842
• 分子式: C21H23N5O5
• 平均质量: 425.43782
• 单一同位素质量: 425.16991886
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(c(cc1)OC)OC)OC)C(=O)Nc1ccccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCCn1nnc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H23N5O5/c1-29-17-10-9-15(18(30-2)19(17)31-3)20(27)22-11-12-26-13-16(24-25-26)21(28)23-14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: VOTXIRDSIPAUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-1-{2-[(2,3,4-trimethoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-phenyl-1-{2-[(2,3,4-trimethoxyphenyl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-phenyl-1-{2-[(2,3,4-trimethoxybenzoyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.741068
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9009882
• LogD (pH = 7.4): 1.9009697
• Log P: 1.9009886
• 摩尔折射率: 125.9336 cm^3
• 极化性: 42.62211 Å^3
• 极化表面积: 116.6 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: 8
• 质子供体: 2
• Log P: 1.32
• LOG S: -4.88
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 6