N,2-dimethyl-3-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}cycloprop-2-ene-1-carboxamide

• ChemBase ID: 724894
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: C1(=C(C1C(=O)N(Cc1n(cnn1)C(C)C)C)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1C)c1ccccc1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C18H22N4O/c1-12(2)22-11-19-20-15(22)10-21(4)18(23)17-13(3)16(17)14-8-6-5-7-9-14/h5-9,11-12,17H,10H2,1-4H3
• InChIKey: IYLFLLLRCDEKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-3-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}cycloprop-2-ene-1-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-3-phenylcycloprop-2-ene-1-carboxamide
• Synonyms: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-3-phenyl-2-cyclopropene-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3098629
• LogD (pH = 7.4): 1.3099737
• Log P: 1.3099751
• Molar Refractivity: 92.6088 cm^3
• Polarizability: 34.498592 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.1
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5