2-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 832066
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cc(oc1C)C)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-12-8-16(13(2)26-12)17(24)19-10-14-9-15-11-22(18(25)21(3)4)6-5-7-23(15)20-14/h8-9H,5-7,10-11H2,1-4H3,(H,19,24)
• InChIKey: TWNIQVYZOWUODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-{[(2,5-dimethylfuran-3-yl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(2,5-dimethyl-3-furoyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08875939
• LogD (pH = 7.4): -0.08873136
• Log P: -0.08873097
• Molar Refractivity: 109.8976 cm^3
• Polarizability: 36.374306 Å^3
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.79
• Polar Surface Area: 83.61 Å^2
• Rotatable Bonds: 3