N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 426854
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H24N6O/c1-25(13-17-12-18(22-21-17)16-9-10-16)20(27)19-14-26(24-23-19)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3,(H,21,22)
• InChIKey: RXEMYIZPAKAAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8951142
• LogD (pH = 7.4): 2.8952339
• Log P: 2.8952353
• Molar Refractivity: 115.9077 cm^3
• Polarizability: 38.872387 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -5.71
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8