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

• ChemBase ID: 485636
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCc1oc(c2sccc2)cc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C19H22N4O2S/c24-19(7-5-16-4-6-17(25-16)18-3-1-10-26-18)21-12-14-11-15-13-20-8-2-9-23(15)22-14/h1,3-4,6,10-11,20H,2,5,7-9,12-13H2,(H,21,24)
• InChIKey: BPSNNZCZCYMRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.082377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5639694
• LogD (pH = 7.4): 0.06452469
• Log P: 1.3215997
• Molar Refractivity: 112.1497 cm^3
• Polarizability: 39.864864 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.96
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 6