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

• ChemBase ID: 617365
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: c1(nnn(c1)CCNC(=O)CCc1cc(OC)ccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N5O3/c1-27(16-19-7-4-3-5-8-19)23(30)21-17-28(26-25-21)14-13-24-22(29)12-11-18-9-6-10-20(15-18)31-2/h3-10,15,17H,11-14,16H2,1-2H3,(H,24,29)
• InChIKey: KFUQKAGWWRASQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.151927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5716457
• LogD (pH = 7.4): 2.571646
• Log P: 2.571646
• Molar Refractivity: 129.6105 cm^3
• Polarizability: 44.913998 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.92
• LOG S: -4.62
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9