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

• ChemBase ID: 406072
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: O=C(N(Cc1c[nH]nc1c1ccccc1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H26N6O/c1-26(15-17-13-23-24-21(17)16-6-3-2-4-7-16)20(28)9-8-18-12-19-14-22-10-5-11-27(19)25-18/h2-4,6-7,12-13,22H,5,8-11,14-15H2,1H3,(H,23,24)
• InChIKey: MTSNKNJPSAZIAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4696836
• LogD (pH = 7.4): 0.15185443
• Log P: 1.4262658
• Molar Refractivity: 121.1479 cm^3
• Polarizability: 42.98478 Å^3
• Polar Surface Area: 78.84 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: 0.74
• LOG S: -2.59
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6