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

• ChemBase ID: 340259
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4139745
• LogD (pH = 7.4): 2.4139745
• Log P: 2.4139748
• Molar Refractivity: 136.0737 cm^3
• Polarizability: 47.446476 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.66
• LOG S: -4.55
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 9