methyl(propyl)({5-[2-(pyrrolidin-3-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

• ChemBase ID: 528898
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c12n(nc(c1)CN(CCC)C)CCN(C(=O)c1c(C3CNCC3)cccc1)C2
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CC2)C(=O)c1ccccc1C1CNCC1)C
• InChI: InChI=1S/C22H31N5O/c1-3-10-25(2)15-18-13-19-16-26(11-12-27(19)24-18)22(28)21-7-5-4-6-20(21)17-8-9-23-14-17/h4-7,13,17,23H,3,8-12,14-16H2,1-2H3
• InChIKey: XQRVZWQVCXECGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6301384
• LogD (pH = 7.4): -1.5522829
• Log P: 1.8126966
• Molar Refractivity: 124.3904 cm^3
• Polarizability: 43.17241 Å^3
• Polar Surface Area: 53.4 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: 0.24
• LOG S: -3.5
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6