N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 498727
• Molecular Formular: C18H20ClFN4O
• Molecular Mass: 362.8290032
• Monoisotopic Mass: 362.13096718
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H20ClFN4O/c19-15-3-1-4-16(20)14(15)11-23(12-5-6-12)18(25)17-9-13-10-21-7-2-8-24(13)22-17/h1,3-4,9,12,21H,2,5-8,10-11H2
• InChIKey: PRFOXZRBWOFSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22442973
• LogD (pH = 7.4): 1.5018644
• Log P: 2.3885176
• Molar Refractivity: 106.3281 cm^3
• Polarizability: 35.882416 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.55
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4