1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazine

• ChemBase ID: 401356
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCCC2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H26N6O/c1-15-4-2-6-21-18(15)14-23-8-10-24(11-9-23)19(26)17-12-16-13-20-5-3-7-25(16)22-17/h2,4,6,12,20H,3,5,7-11,13-14H2,1H3
• InChIKey: DVZBHSWFQYRMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazine
• IUPAC Traditional name: 1-[(3-methylpyridin-2-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazine
• Synonyms: 2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5866332
• LogD (pH = 7.4): -0.49365202
• Log P: 0.4005469
• Molar Refractivity: 112.5079 cm^3
• Polarizability: 38.525665 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.001
• LOG S: -1.79
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3