1-(3-{[(3aS,6aS)-1-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}phenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 504095
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@H]3[C@H](N(Cc4nc[nH]c4)CC3)C2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN1C[C@@H]2[C@H](C1)CCN2Cc1nc[nH]c1)C
• InChI: InChI=1S/C22H28N6/c1-16-8-17(2)28(25-16)21-5-3-4-18(9-21)11-26-12-19-6-7-27(22(19)14-26)13-20-10-23-15-24-20/h3-5,8-10,15,19,22H,6-7,11-14H2,1-2H3,(H,23,24)/t19-,22+/m0/s1
• InChIKey: ZQNSRPGHHIAYST-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(3aS,6aS)-1-(1H-imidazol-4-ylmethyl)-octahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}phenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(3-{[(3aS,6aS)-1-(1H-imidazol-4-ylmethyl)-hexahydropyrrolo[2,3-c]pyrrol-5-yl]methyl}phenyl)-3,5-dimethylpyrazole
• Synonyms: (3aS,6aS)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-(1H-imidazol-4-ylmethyl)octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7969795
• LogD (pH = 7.4): 0.15110233
• Log P: 1.9915047
• Molar Refractivity: 113.0193 cm^3
• Polarizability: 43.6811 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.06
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5