N-[(2-methoxyphenyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 737166
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1c(OC)cccc1)Cc1ccncc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)CCc1nncn1C)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-24-15-22-23-19(24)7-8-20(26)25(13-16-9-11-21-12-10-16)14-17-5-3-4-6-18(17)27-2/h3-6,9-12,15H,7-8,13-14H2,1-2H3
• InChIKey: LSKOHZRBQRCPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• Synonyms: N-(2-methoxybenzyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6701655
• LogD (pH = 7.4): 0.778318
• Log P: 0.7799397
• Molar Refractivity: 104.6068 cm^3
• Polarizability: 39.243813 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.66
• LOG S: -1.13
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8