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

• ChemBase ID: 502950
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c12n(nc(c1)CNC(=O)CCc1sccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1cccs1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-21(2)18(25)22-8-4-9-23-15(13-22)11-14(20-23)12-19-17(24)7-6-16-5-3-10-26-16/h3,5,10-11H,4,6-9,12-13H2,1-2H3,(H,19,24)
• InChIKey: UMWKYTCYZNHJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.264339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70948786
• LogD (pH = 7.4): 0.7095159
• Log P: 0.7095163
• Molar Refractivity: 112.7811 cm^3
• Polarizability: 38.50332 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.44
• LOG S: -2.31
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5