4-[(2-{[(dimethylcarbamoyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]benzoic acid

• ChemBase ID: 560049
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(27)20-11-16-10-17-13-23(8-3-9-24(17)21-16)12-14-4-6-15(7-5-14)18(25)26/h4-7,10H,3,8-9,11-13H2,1-2H3,(H,20,27)(H,25,26)
• InChIKey: XUBXWPUOMAJFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{[(dimethylcarbamoyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2-{[(dimethylcarbamoyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]benzoic acid
• Synonyms: 4-{[2-({[(dimethylamino)carbonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.012957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0037878
• LogD (pH = 7.4): -2.178979
• Log P: -2.00267
• Molar Refractivity: 114.0119 cm^3
• Polarizability: 38.70908 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -3.43
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5