4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 455186
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c12n(c(cc(n1)C(=O)N1CC(Cn3nccc3)OCCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H23N7O2/c1-13(2)16-9-15(22-18-19-12-21-25(16)18)17(26)23-6-4-8-27-14(10-23)11-24-7-3-5-20-24/h3,5,7,9,12-14H,4,6,8,10-11H2,1-2H3
• InChIKey: PLFRQUFINZEHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 7-isopropyl-5-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1141295
• LogD (pH = 7.4): 1.1142576
• Log P: 1.1142591
• Molar Refractivity: 122.8525 cm^3
• Polarizability: 37.285072 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.72
• LOG S: -2.59
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 4