N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 449163
• Molecular Formular: C17H25ClN6O
• Molecular Mass: 364.873
• Monoisotopic Mass: 364.17783713
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H25ClN6O/c1-12-17(18)13(2)23(21-12)9-7-20-16(25)5-4-14-10-15-11-19-6-3-8-24(15)22-14/h10,19H,3-9,11H2,1-2H3,(H,20,25)
• InChIKey: WJWQFPQEDVEJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.770267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5909553
• LogD (pH = 7.4): -0.9690027
• Log P: 0.30541408
• Molar Refractivity: 120.7254 cm^3
• Polarizability: 37.49541 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.44
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6