ethyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate

• ChemBase ID: 709536
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: c12n(nc(c1)CNC(=O)OCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCOC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O3/c1-4-22-13(20)15-9-11-8-12-10-18(14(21)17(2)3)6-5-7-19(12)16-11/h8H,4-7,9-10H2,1-3H3,(H,15,20)
• InChIKey: NMCQFLAHQHFIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
• IUPAC Traditional name: ethyl N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
• Synonyms: ethyl ({5-[(dimethylamino)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9085245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5062028
• LogD (pH = 7.4): -0.506175
• Log P: -0.5061745
• Molar Refractivity: 92.7865 cm^3
• Polarizability: 30.98598 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -2.84
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4