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

• ChemBase ID: 569016
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(CCn1ncnc1)c1ccccc1)C
• Canonical SMILES: Cc1cc(NC(c2ccccc2)CCn2ncnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H23N7/c1-14-11-19(27-20(23-14)15(2)16(3)25-27)24-18(17-7-5-4-6-8-17)9-10-26-13-21-12-22-26/h4-8,11-13,18,24H,9-10H2,1-3H3
• InChIKey: QVJAMBQOHISYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3778946
• LogD (pH = 7.4): 2.3784575
• Log P: 2.3784647
• Molar Refractivity: 128.7596 cm^3
• Polarizability: 39.363045 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.26
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 6