2-[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]-4,5,6,7-tetramethyl-1H-1,3-benzodiazole

• ChemBase ID: 785023
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(c2nc3c([nH]2)c(c(c(c3C)C)C)C)c(n(nc1C)C)N1CCOCC1
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)c(C)c(c(c2C)C)C)N1CCOCC1)C
• InChI: InChI=1S/C20H27N5O/c1-11-12(2)14(4)18-17(13(11)3)21-19(22-18)16-15(5)23-24(6)20(16)25-7-9-26-10-8-25/h7-10H2,1-6H3,(H,21,22)
• InChIKey: YOYYVEDKBNZINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]-4,5,6,7-tetramethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]-4,5,6,7-tetramethyl-1H-1,3-benzodiazole
• Synonyms: 2-(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)-4,5,6,7-tetramethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1796875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.230515
• LogD (pH = 7.4): 3.8551633
• Log P: 3.8760245
• Molar Refractivity: 126.4862 cm^3
• Polarizability: 40.77263 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -5.08
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2