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

• ChemBase ID: 498287
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H18N6O/c24-16(15-11-19-21-23(15)14-5-2-1-3-6-14)18-12-17(7-8-17)13-22-10-4-9-20-22/h1-6,9-11H,7-8,12-13H2,(H,18,24)
• InChIKey: WMYYHNJEKSZSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.264375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.469861
• LogD (pH = 7.4): 1.4699936
• Log P: 1.4699959
• Molar Refractivity: 101.4442 cm^3
• Polarizability: 34.252544 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.25
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6