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

• ChemBase ID: 443048
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H23N5OS/c1-12-15(23-11-18-12)5-7-20(2)16(22)4-3-13-9-14-10-17-6-8-21(14)19-13/h9,11,17H,3-8,10H2,1-2H3
• InChIKey: BBJONOXQYRRQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): -1.8723509
• LogD (pH = 7.4): -0.19820715
• Log P: 0.24031001
• Molar Refractivity: 102.2803 cm^3
• Polarizability: 34.78252 Å^3
• Polar Surface Area: 63.05 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: -0.56
• LOG S: -2.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6