2-[3-cyclopropyl-5-(1-methyl-5-phenyl-1H-pyrrol-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 576078
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(nc(nn1CC(=O)O)C1CC1)c1n(c(cc1)c1ccccc1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(n1C)c1ccccc1)C1CC1
• InChI: InChI=1S/C18H18N4O2/c1-21-14(12-5-3-2-4-6-12)9-10-15(21)18-19-17(13-7-8-13)20-22(18)11-16(23)24/h2-6,9-10,13H,7-8,11H2,1H3,(H,23,24)
• InChIKey: SFEZFPABNOKZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-cyclopropyl-5-(1-methyl-5-phenyl-1H-pyrrol-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-cyclopropyl-5-(1-methyl-5-phenylpyrrol-2-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-cyclopropyl-5-(1-methyl-5-phenyl-1H-pyrrol-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0099454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6446635
• LogD (pH = 7.4): -0.032648176
• Log P: 3.1460905
• Molar Refractivity: 111.892 cm^3
• Polarizability: 35.832672 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -2.85
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5