2-butyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2,5-dihydro-1H-pyrrole

• ChemBase ID: 563620
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c12n(c(cc(n1)C(=O)N1C(C=CC1)CCCC)C(C)C)ncn2
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H23N5O/c1-4-5-7-13-8-6-9-21(13)16(23)14-10-15(12(2)3)22-17(20-14)18-11-19-22/h6,8,10-13H,4-5,7,9H2,1-3H3
• InChIKey: YSOZBMHUIRLFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 2-butyl-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2,5-dihydropyrrole
• Synonyms: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1673768
• LogD (pH = 7.4): 3.1673775
• Log P: 3.1673775
• Molar Refractivity: 102.7444 cm^3
• Polarizability: 33.574394 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -2.88
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 5