3,5-dimethyl-1-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase ID: 829816
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12n(c(cc(n1)C(=O)N1CC(n3nc(cc3C)C)CC1)C(C)C)ncn2
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H23N7O/c1-11(2)16-8-15(21-18-19-10-20-25(16)18)17(26)23-6-5-14(9-23)24-13(4)7-12(3)22-24/h7-8,10-11,14H,5-6,9H2,1-4H3
• InChIKey: AWDREEFSQCWDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC Traditional name: 1-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• Synonyms: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4893967
• LogD (pH = 7.4): 1.4921312
• Log P: 1.4921662
• Molar Refractivity: 121.5502 cm^3
• Polarizability: 36.406216 Å^3
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.26
• LOG S: -3.31
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 3