1-(4-chlorophenyl)-2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol

• ChemBase ID: 525169
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: n12c(nc(cc1NCC(c1ccc(cc1)Cl)O)C(C)C)cc(n2)C
• Canonical SMILES: Clc1ccc(cc1)C(CNc1cc(nc2n1nc(c2)C)C(C)C)O
• InChI: InChI=1S/C18H21ClN4O/c1-11(2)15-9-17(23-18(21-15)8-12(3)22-23)20-10-16(24)13-4-6-14(19)7-5-13/h4-9,11,16,20,24H,10H2,1-3H3
• InChIKey: AEVHZOGEBAKFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethan-1-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethanol
• Synonyms: 1-(4-chlorophenyl)-2-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4191148
• LogD (pH = 7.4): 3.4194822
• Log P: 3.419487
• Molar Refractivity: 106.985 cm^3
• Polarizability: 36.48827 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.03
• LOG S: -5.16
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 5