N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 389581
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c12n(c(cc(n1)C(=O)NCCc1c(n(nc1C)CC)C)C(C)C)ncn2
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1nc2ncnn2c(c1)C(C)C)C
• InChI: InChI=1S/C18H25N7O/c1-6-24-13(5)14(12(4)23-24)7-8-19-17(26)15-9-16(11(2)3)25-18(22-15)20-10-21-25/h9-11H,6-8H2,1-5H3,(H,19,26)
• InChIKey: TVOKTVPUJKZOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.923342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8861734
• LogD (pH = 7.4): 1.8884801
• Log P: 1.8885096
• Molar Refractivity: 124.1141 cm^3
• Polarizability: 37.045403 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.75
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 6