2-({[(furan-2-ylmethyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 765675
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c12n(nc(c1)CNC(=O)NCc1occc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1ccco1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N6O3/c1-21(2)17(25)22-6-4-7-23-14(12-22)9-13(20-23)10-18-16(24)19-11-15-5-3-8-26-15/h3,5,8-9H,4,6-7,10-12H2,1-2H3,(H2,18,19,24)
• InChIKey: GMRMGNGYPFZNIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(furan-2-ylmethyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-({[(furan-2-ylmethyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-[({[(2-furylmethyl)amino]carbonyl}amino)methyl]-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.074342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8074516
• LogD (pH = 7.4): -0.8074237
• Log P: -0.8074233
• Molar Refractivity: 106.9912 cm^3
• Polarizability: 36.046913 Å^3
• Polar Surface Area: 95.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.4
• LOG S: -2.8
• Polar Surface Area: 95.64 Å^2
• Rotatable Bonds: 4