N2-cyclopropyl-N5-(2-methoxyphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide

• ChemBase ID: 504479
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1c(OC)cccc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H23N5O3/c1-27-17-6-3-2-5-15(17)21-19(26)23-9-4-10-24-14(12-23)11-16(22-24)18(25)20-13-7-8-13/h2-3,5-6,11,13H,4,7-10,12H2,1H3,(H,20,25)(H,21,26)
• InChIKey: AEMNTUVVTXNKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-cyclopropyl-N5-(2-methoxyphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• IUPAC Traditional name: N2-cyclopropyl-N5-(2-methoxyphenyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• Synonyms: N~2~-cyclopropyl-N~5~-(2-methoxyphenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.855771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0535907
• LogD (pH = 7.4): 1.0535774
• Log P: 1.0535918
• Molar Refractivity: 112.9585 cm^3
• Polarizability: 37.742924 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.44
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4