(3R,4R)-3-cyclopropyl-4-methyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 444836
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c12n(c(cc(n1)C(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O)C(C)C)ncn2
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H23N5O2/c1-10(2)14-6-13(20-16-18-9-19-22(14)16)15(23)21-7-11(3)17(24,8-21)12-4-5-12/h6,9-12,24H,4-5,7-8H2,1-3H3/t11-,17+/m1/s1
• InChIKey: YQLJVFSWXGAYTR-DIFFPNOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-methylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.4252207
• LogD (pH = 7.4): 1.4252212
• Log P: 1.4252213
• Molar Refractivity: 101.3569 cm^3
• Polarizability: 33.746403 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.933728
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.45
• LOG S: -2.53
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1