N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 549141
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1c(n2c(nc1)ccn2)C
• Canonical SMILES: CC(n1ncc(c1NC(=O)c1cnc2n(c1C)ncc2)C)C1CC1
• InChI: InChI=1S/C17H20N6O/c1-10-8-20-23(11(2)13-4-5-13)16(10)21-17(24)14-9-18-15-6-7-19-22(15)12(14)3/h6-9,11,13H,4-5H2,1-3H3,(H,21,24)
• InChIKey: XKLCDKZMEKVNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1720464
• LogD (pH = 7.4): 2.172141
• Log P: 2.1721435
• Molar Refractivity: 114.0155 cm^3
• Polarizability: 33.758183 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.71
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 4