methyl 5-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 565506
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1c(nc3c1cccc3)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c1-13-20-15-5-3-4-6-17(15)23(13)8-7-18(25)22-9-10-24-14(12-22)11-16(21-24)19(26)27-2/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: BBHORWDUYWKQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3703413
• LogD (pH = 7.4): 1.0281383
• Log P: 1.051787
• Molar Refractivity: 109.7833 cm^3
• Polarizability: 38.776505 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -3.16
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 5