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

• ChemBase ID: 748899
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC(c1ncccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccn1)c1ccccc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H25N5O/c28-21(11-10-18-15-19-16-23-12-6-14-27(19)26-18)25-22(17-7-2-1-3-8-17)20-9-4-5-13-24-20/h1-5,7-9,13,15,22-23H,6,10-12,14,16H2,(H,25,28)
• InChIKey: KHTNVDDKGCLGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.4784 cm^3
• Polarizability: 42.07504 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.609244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2363102
• LogD (pH = 7.4): 0.39107487
• Log P: 1.6655589

供应商提供(Chembridge)

• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -1.15