N-cycloheptyl-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide

• ChemBase ID: 516310
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)C(=O)NC2CCCCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C21H31N5O/c1-2-17-15-20(26-19(23-17)9-12-22-26)25-13-10-16(11-14-25)21(27)24-18-7-5-3-4-6-8-18/h9,12,15-16,18H,2-8,10-11,13-14H2,1H3,(H,24,27)
• InChIKey: YUPTWNRUWWKLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-cycloheptyl-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide
• Synonyms: N-cycloheptyl-1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.389319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4158492
• LogD (pH = 7.4): 3.4158962
• Log P: 3.415897
• Molar Refractivity: 117.3899 cm^3
• Polarizability: 40.817936 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.63
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4