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

• ChemBase ID: 570953
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(C(=O)N2C(C=CC2)CCC)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CCCC1C=CCN1C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-2-6-15-7-5-10-24(15)19(25)17-11-14(21-22-17)12-23-13-20-16-8-3-4-9-18(16)23/h3-5,7-9,11,13,15H,2,6,10,12H2,1H3,(H,21,22)
• InChIKey: HAPZIMYOFUTLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{[5-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-2H-pyrazol-3-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-({3-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5699153
• LogD (pH = 7.4): 2.8454924
• Log P: 2.855038
• Molar Refractivity: 98.4359 cm^3
• Polarizability: 37.57045 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.17
• LOG S: -2.65
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5