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

• ChemBase ID: 828832
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(CCn1c(C)nc2c1cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N6O/c1-13-21-16-4-2-3-5-17(16)23(13)8-6-18(25)20-11-14-10-15-12-19-7-9-24(15)22-14/h2-5,10,19H,6-9,11-12H2,1H3,(H,20,25)
• InChIKey: ODWOBDSWMIAJBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.258988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4977796
• LogD (pH = 7.4): -0.17165463
• Log P: 0.27860436
• Molar Refractivity: 105.9591 cm^3
• Polarizability: 37.617146 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.09
• LOG S: -2.9
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5