2,3,5-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 699313
• Molecular Formular: C15H21N7
• Molecular Mass: 299.37414
• Monoisotopic Mass: 299.18584371
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H21N7/c1-5-6-21-9-17-19-14(21)8-16-13-7-10(2)18-15-11(3)12(4)20-22(13)15/h7,9,16H,5-6,8H2,1-4H3
• InChIKey: HBGJHYBFEHCCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 2,3,5-trimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 2,3,5-trimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81248397
• LogD (pH = 7.4): 0.8129222
• Log P: 0.8129278
• Molar Refractivity: 98.7248 cm^3
• Polarizability: 31.634506 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.08
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 5