N-cyclopropyl-3-[5-(2,5-dimethylfuran-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 551980
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NC3CC3)CCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-10-18(14(2)27-13)20(26)23-8-3-9-24-17(12-23)11-16(22-24)6-7-19(25)21-15-4-5-15/h10-11,15H,3-9,12H2,1-2H3,(H,21,25)
• InChIKey: LICDBTRIQQCSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[5-(2,5-dimethylfuran-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[5-(2,5-dimethylfuran-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• Synonyms: N-cyclopropyl-3-[5-(2,5-dimethyl-3-furoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Log P: 0.60990644
• Molar Refractivity: 113.4474 cm^3
• Polarizability: 38.17017 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.188123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6098572
• LogD (pH = 7.4): 0.6099058

供应商提供(Chembridge)

• Log P: 0.3
• LOG S: -3.47
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1