1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(furan-2-yl)azepane

• ChemBase ID: 523876
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C18H19ClN4O2/c1-12-10-20-17-15(19)16(21-23(17)11-12)18(24)22-8-4-2-3-6-13(22)14-7-5-9-25-14/h5,7,9-11,13H,2-4,6,8H2,1H3
• InChIKey: DOKZSYAHYDERCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(furan-2-yl)azepane
• IUPAC Traditional name: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-(furan-2-yl)azepane
• Synonyms: 3-chloro-2-{[2-(2-furyl)-1-azepanyl]carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.593703
• LogD (pH = 7.4): 3.593703
• Log P: 3.593703
• Molar Refractivity: 105.5361 cm^3
• Polarizability: 35.760746 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.56
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2