N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 848276
• Molecular Formular: C25H26N4O3S
• Molecular Mass: 462.56394
• Monoisotopic Mass: 462.17256171
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C25H26N4O3S/c30-25(23-16-27-29-11-4-10-26-24(23)29)28(18-21-7-2-12-31-21)17-19-5-1-6-20(15-19)32-13-9-22-8-3-14-33-22/h1,3-6,8,10-11,14-16,21H,2,7,9,12-13,17-18H2
• InChIKey: DKHGQUTWDWBWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.862368
• LogD (pH = 7.4): 3.8623717
• Log P: 3.8623717
• Molar Refractivity: 138.3438 cm^3
• Polarizability: 48.376095 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.16
• LOG S: -5.76
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 9