1-(2-methoxy-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 621680
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H30N4O3/c1-27-20-5-4-16(12-25-9-6-19-17(13-25)11-22-23-19)10-21(20)28-15-18(26)14-24-7-2-3-8-24/h4-5,10-11,18,26H,2-3,6-9,12-15H2,1H3,(H,22,23)
• InChIKey: HGNZWCCMSLHXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-methoxy-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.000776
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7534056
• LogD (pH = 7.4): -0.4009848
• Log P: 1.4917761
• Molar Refractivity: 110.0815 cm^3
• Polarizability: 42.31228 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.73
• LOG S: -2.49
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 8