N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 469330
• Molecular Formular: C27H26N6O
• Molecular Mass: 450.53494
• Monoisotopic Mass: 450.21680948
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C27H26N6O/c1-19-14-20(2)33(29-19)24-12-6-8-21(15-24)16-31(3)27(34)26-18-32(30-28-26)17-23-11-7-10-22-9-4-5-13-25(22)23/h4-15,18H,16-17H2,1-3H3
• InChIKey: BFOIZUSHWKJGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5579314
• LogD (pH = 7.4): 4.5592294
• Log P: 4.5592456
• Molar Refractivity: 145.5965 cm^3
• Polarizability: 51.864647 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.11
• LOG S: -6.59
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6