1-cyclopentyl-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperazin-2-one

• ChemBase ID: 477562
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H29N5O2/c25-18(7-6-15-12-17-13-20-8-3-9-24(17)21-15)22-10-11-23(19(26)14-22)16-4-1-2-5-16/h12,16,20H,1-11,13-14H2
• InChIKey: NZQVXDMWWWFQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperazin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperazin-2-one
• Synonyms: 1-cyclopentyl-4-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.43043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2297332
• LogD (pH = 7.4): -1.6083071
• Log P: -0.3338972
• Molar Refractivity: 110.2281 cm^3
• Polarizability: 38.29334 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -3.01
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4