1-{[3-(2,3-dihydro-1H-isoindole-2-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 571932
• Molecular Formular: C20H17N5O
• Molecular Mass: 343.38188
• Monoisotopic Mass: 343.14331019
• SMILES: c1(C(=O)N2Cc3c(C2)cccc3)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H17N5O/c26-20(24-10-14-5-1-2-6-15(14)11-24)18-9-16(22-23-18)12-25-13-21-17-7-3-4-8-19(17)25/h1-9,13H,10-12H2,(H,22,23)
• InChIKey: PHHNWURYIODMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,3-dihydro-1H-isoindole-2-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{[5-(1,3-dihydroisoindole-2-carbonyl)-2H-pyrazol-3-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-{[3-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-1H-pyrazol-5-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3062603
• LogD (pH = 7.4): 2.5819483
• Log P: 2.5913815
• Molar Refractivity: 99.7097 cm^3
• Polarizability: 38.193302 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.74
• LOG S: -2.34
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3