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

• ChemBase ID: 772924
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1ccncc1
• Canonical SMILES: O=C(NCc1ccncc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H21N5O/c22-16(19-11-13-4-7-17-8-5-13)3-2-14-10-15-12-18-6-1-9-21(15)20-14/h4-5,7-8,10,18H,1-3,6,9,11-12H2,(H,19,22)
• InChIKey: NBIQVZIOKZGQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3578656
• LogD (pH = 7.4): -1.6283735
• Log P: -0.3523423
• Molar Refractivity: 95.6427 cm^3
• Polarizability: 32.482925 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.15
• LOG S: -0.41
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5