5-[(1S,2R)-2-[(prop-2-en-1-yl)carbamoyl]cyclohexanecarbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 636996
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H]1[C@H](C(=O)NCC=C)CCCC1)CC2)C(=O)O
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-2-7-19-16(23)13-5-3-4-6-14(13)17(24)21-8-9-22-12(11-21)10-15(20-22)18(25)26/h2,10,13-14H,1,3-9,11H2,(H,19,23)(H,25,26)/t13-,14+/m1/s1
• InChIKey: KVMVGAYJJYTHSB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,2R)-2-[(prop-2-en-1-yl)carbamoyl]cyclohexanecarbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[(1S,2R)-2-[(prop-2-en-1-yl)carbamoyl]cyclohexanecarbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-({(1S*,2R*)-2-[(allylamino)carbonyl]cyclohexyl}carbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1651995
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4651939
• LogD (pH = 7.4): -2.605972
• Log P: 0.8455364
• Molar Refractivity: 105.8917 cm^3
• Polarizability: 36.056835 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.76
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5