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

• ChemBase ID: 700112
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)Cn1c(nc2c1cccc2)C(C)C
• InChI: InChI=1S/C20H23N5O3/c1-13(2)19-21-15-6-4-5-7-17(15)24(19)12-18(26)23-8-9-25-14(11-23)10-16(22-25)20(27)28-3/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: YTUZTZRVSQTTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5784782
• LogD (pH = 7.4): 2.0465028
• Log P: 2.0582964
• Molar Refractivity: 114.2853 cm^3
• Polarizability: 40.614155 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: 2.32
• LOG S: -3.96
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 5