4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine

• ChemBase ID: 476264
• Molecular Formular: C20H26N8O
• Molecular Mass: 394.47344
• Monoisotopic Mass: 394.22295749
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(Cn3nnc(c3)C3CC3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H26N8O/c1-13(2)18-9-16(23-20-21-12-22-28(18)20)19(29)26-7-5-14(6-8-26)10-27-11-17(24-25-27)15-3-4-15/h9,11-15H,3-8,10H2,1-2H3
• InChIKey: CFLOALWVGNZSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine
• IUPAC Traditional name: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidine
• Synonyms: 5-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-7-isopropyl[1,2,4]triazolo[1,5-a]

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2120812
• LogD (pH = 7.4): 2.2120857
• Log P: 2.2120857
• Molar Refractivity: 131.8401 cm^3
• Polarizability: 40.343693 Å^3
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.77
• LOG S: -2.73
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 5