3-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 366424
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c12n(nc(c1Cl)C(=O)NCC1Cc3c(OC1)cccc3)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H17ClN4O2/c1-11-7-20-17-15(19)16(22-23(17)9-11)18(24)21-8-12-6-13-4-2-3-5-14(13)25-10-12/h2-5,7,9,12H,6,8,10H2,1H3,(H,21,24)
• InChIKey: QCNKBRNIGUKWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: 3-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.188018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0190642
• LogD (pH = 7.4): 3.0190024
• Log P: 3.0190651
• Molar Refractivity: 105.6947 cm^3
• Polarizability: 35.87195 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.15
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3