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

• ChemBase ID: 496413
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c(cc(cc1C)C)Cl
• Canonical SMILES: O=C(Nc1c(C)cc(cc1Cl)C)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H23ClN4O/c1-12-8-13(2)18(16(19)9-12)21-17(24)5-4-14-10-15-11-20-6-3-7-23(15)22-14/h8-10,20H,3-7,11H2,1-2H3,(H,21,24)
• InChIKey: KROPKGYGBCOYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10652268
• LogD (pH = 7.4): 1.5149027
• Log P: 2.7893128
• Molar Refractivity: 109.6326 cm^3
• Polarizability: 36.942238 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -3.33
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4