4-{5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine

• ChemBase ID: 733250
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nn2c(c1)CN(C/C(=C/c1occc1)/C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-16(12-18-4-2-9-27-18)14-22-5-3-6-24-17(15-22)13-19(21-24)20(25)23-7-10-26-11-8-23/h2,4,9,12-13H,3,5-8,10-11,14-15H2,1H3/b16-12+
• InChIKey: PLSPFKJDPWQPNJ-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• IUPAC Traditional name: 4-{5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• Synonyms: 5-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10551953
• LogD (pH = 7.4): 1.1878008
• Log P: 1.2542776
• Molar Refractivity: 115.4564 cm^3
• Polarizability: 39.06877 Å^3
• Polar Surface Area: 63.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.16
• LOG S: -2.89
• Polar Surface Area: 63.74 Å^2
• Rotatable Bonds: 4