N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 328189
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCC1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H29N5O/c1-16-2-5-19(6-3-16)25-10-8-17(15-25)13-23-21(27)7-4-18-12-20-14-22-9-11-26(20)24-18/h2-3,5-6,12,17,22H,4,7-11,13-15H2,1H3,(H,23,27)
• InChIKey: PMBOSHWIUAYFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-{[1-(4-methylphenyl)-3-pyrrolidinyl]methyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.54
• LOG S: -2.34
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.867419
• LogD (pH = 7.4): 1.1252714
• Log P: 1.5698338
• Molar Refractivity: 119.4306 cm^3
• Polarizability: 41.083725 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.846268
• H Acceptors: 4