3-chloro-6-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 771008
• Molecular Formular: C18H17ClN4O
• Molecular Mass: 340.80678
• Monoisotopic Mass: 340.10908886
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)N[C@@H]1c2c(CCC1)cccc2)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C18H17ClN4O/c1-11-9-20-17-15(19)16(22-23(17)10-11)18(24)21-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,9-10,14H,4,6,8H2,1H3,(H,21,24)/t14-/m0/s1
• InChIKey: DNPCJWFGFVJUDU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 3-chloro-6-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 3-chloro-6-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.299618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9438708
• LogD (pH = 7.4): 3.9438229
• Log P: 3.9438715
• Molar Refractivity: 104.0171 cm^3
• Polarizability: 35.091393 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.42
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 2