3-{5-[(5-cyclopentylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 400751
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1sc(cc1)C1CCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H27N3O2S/c24-20(25)9-6-16-12-17-13-22(10-3-11-23(17)21-16)14-18-7-8-19(26-18)15-4-1-2-5-15/h7-8,12,15H,1-6,9-11,13-14H2,(H,24,25)
• InChIKey: AOFVPJYKQSNOBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(5-cyclopentylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(5-cyclopentylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[(5-cyclopentyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8073475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8357153
• LogD (pH = 7.4): 0.7005084
• Log P: 0.83576113
• Molar Refractivity: 114.717 cm^3
• Polarizability: 39.74752 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -6.38
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6