1,5-dimethyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1H-indazole

• ChemBase ID: 481800
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nn(c3c2cc(cc3)C)C)ccn1
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1ccnc1c1cc3n(n1)CCNC3)nn2C
• InChI: InChI=1S/C19H21N7/c1-13-3-4-18-15(9-13)17(22-24(18)2)12-25-7-6-21-19(25)16-10-14-11-20-5-8-26(14)23-16/h3-4,6-7,9-10,20H,5,8,11-12H2,1-2H3
• InChIKey: NCHSWNSVFAORIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1H-indazole
• IUPAC Traditional name: 1,5-dimethyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]indazole
• Synonyms: 2-{1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38306913
• LogD (pH = 7.4): 1.421761
• Log P: 1.9898618
• Molar Refractivity: 133.0617 cm^3
• Polarizability: 39.669548 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -2.33
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3