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

• ChemBase ID: 654879
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1CN1CCCC1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H31N5O/c1-25(16-18-6-2-3-7-19(18)17-26-11-4-5-12-26)22(28)9-8-20-14-21-15-23-10-13-27(21)24-20/h2-3,6-7,14,23H,4-5,8-13,15-17H2,1H3
• InChIKey: LPPWAICFSVSIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9530408
• LogD (pH = 7.4): -0.7013142
• Log P: 1.3762406
• Molar Refractivity: 123.9146 cm^3
• Polarizability: 43.385715 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.4
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7