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

• ChemBase ID: 854944
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(n3nnc(c3)C3CC3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C19H24N8O/c1-12(2)17-9-15(22-19-20-11-21-27(17)19)18(28)25-7-5-14(6-8-25)26-10-16(23-24-26)13-3-4-13/h9-14H,3-8H2,1-2H3
• InChIKey: QMBTUPNXONWKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-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)-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)piperidin-1-yl]carbonyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidi

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7514806
• LogD (pH = 7.4): 1.7514849
• Log P: 1.751485
• Molar Refractivity: 127.0221 cm^3
• Polarizability: 38.588203 Å^3
• Polar Surface Area: 94.1 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: 0.15
• LOG S: -3.41
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 4