N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 615084
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H26N6O/c26-19(15-5-3-9-24(14-15)18-6-1-2-8-21-18)22-12-16-11-17-13-20-7-4-10-25(17)23-16/h1-2,6,8,11,15,20H,3-5,7,9-10,12-14H2,(H,22,26)
• InChIKey: YSEHISYNKUELFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0608745
• LogD (pH = 7.4): -0.59634227
• Log P: 0.70441616
• Molar Refractivity: 112.6057 cm^3
• Polarizability: 38.423843 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.63
• LOG S: -2.56
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4