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

• ChemBase ID: 429114
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1n1cccn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O/c26-19(8-7-15-13-16-14-20-9-3-11-24(16)23-15)22-17-5-1-2-6-18(17)25-12-4-10-21-25/h1-2,4-6,10,12-13,20H,3,7-9,11,14H2,(H,22,26)
• InChIKey: QTAUVXFZCNGHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.109475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.651647
• LogD (pH = 7.4): -0.0301669
• Log P: 1.244244
• Molar Refractivity: 113.1071 cm^3
• Polarizability: 38.609753 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.69
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5