3-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 695823
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H25N5O2/c1-17(2,3)15-9-13(18-19-15)10-21-6-7-22-14(11-21)8-12(20-22)4-5-16(23)24/h8-9H,4-7,10-11H2,1-3H3,(H,18,19)(H,23,24)
• InChIKey: VAERRQXGWQBEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.69753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8519339
• LogD (pH = 7.4): -1.5865673
• Log P: -0.8339543
• Molar Refractivity: 103.2186 cm^3
• Polarizability: 34.957897 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -4.22
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6