3-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-3-carbonyl)pyridine

• ChemBase ID: 580737
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1n2c(cc1CN1CC(C(=O)c3cnccc3)CCC1)CNCCC2
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H25N5O/c25-19(15-4-1-6-20-11-15)16-5-2-8-23(13-16)14-17-10-18-12-21-7-3-9-24(18)22-17/h1,4,6,10-11,16,21H,2-3,5,7-9,12-14H2
• InChIKey: GJXBPUHALURRBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-3-carbonyl)pyridine
• IUPAC Traditional name: 3-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-3-carbonyl)pyridine
• Synonyms: 3-pyridinyl[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.947665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3216815
• LogD (pH = 7.4): -0.6609294
• Log P: 0.55634403
• Molar Refractivity: 108.8919 cm^3
• Polarizability: 37.65105 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -0.68
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4