1-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

• ChemBase ID: 440504
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1(C2CN(C(=O)c3n[nH]c(c3)Cn3ccc4c3cccc4)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-14-9-15(2)27(24-14)18-12-26(13-18)21(28)19-10-17(22-23-19)11-25-8-7-16-5-3-4-6-20(16)25/h3-10,18H,11-13H2,1-2H3,(H,22,23)
• InChIKey: RXUFMWWIPBIQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole
• IUPAC Traditional name: 1-({5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)indole
• Synonyms: 1-[(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.556405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3742037
• LogD (pH = 7.4): 2.3739603
• Log P: 2.3769393
• Molar Refractivity: 119.1533 cm^3
• Polarizability: 41.253914 Å^3
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.95
• LOG S: -2.74
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 4