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

• ChemBase ID: 482681
• Molecular Formular: C22H25N5O4
• Molecular Mass: 423.465
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-{2-[(2,5-dimethoxyphenyl)formamido]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-{2-[(2,5-dimethoxyphenyl)formamido]ethyl}-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-benzyl-1-{2-[(2,5-dimethoxybenzoyl)amino]ethyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.723141
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9892404
• LogD (pH = 7.4): 1.9892404
• Log P: 1.9892406
• Molar Refractivity: 127.4213 cm^3
• Polarizability: 43.563587 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.79
• LOG S: -4.51
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7