1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 696456
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c12c(CN(C2)C(=O)COCc2nc3c([nH]2)cc(cc3)C)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)COCc1[nH]c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H21N5O3/c1-12-2-3-14-15(6-12)21-17(20-14)10-26-11-18(25)22-8-13-7-19-23(4-5-24)16(13)9-22/h2-3,6-7,24H,4-5,8-11H2,1H3,(H,20,21)
• InChIKey: RUPLLRJQXDGZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: 2-[5-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.399695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13718641
• LogD (pH = 7.4): -0.027922485
• Log P: -0.02627901
• Molar Refractivity: 106.8444 cm^3
• Polarizability: 37.41219 Å^3
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.41
• Polar Surface Area: 96.27 Å^2
• Rotatable Bonds: 6