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

• ChemBase ID: 321652
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H28N4O2/c26-21(10-9-17-13-18-15-22-11-4-12-25(18)24-17)23-16-5-3-8-20(14-16)27-19-6-1-2-7-19/h3,5,8,13-14,19,22H,1-2,4,6-7,9-12,15H2,(H,23,26)
• InChIKey: VAPPNCPDVVSJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.5403798
• LogD (pH = 7.4): 1.0810461
• Log P: 2.355456
• Molar Refractivity: 117.6218 cm^3
• Polarizability: 40.68515 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.765119
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.42
• LOG S: -3.95
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4