1-{[5-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-methoxyphenyl]methyl}-1H-pyrazole

• ChemBase ID: 562062
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCc2c(C1)c(CC)n[nH]2
• InChI: InChI=1S/C20H25N5O/c1-3-18-17-14-24(10-7-19(17)23-22-18)12-15-5-6-20(26-2)16(11-15)13-25-9-4-8-21-25/h4-6,8-9,11H,3,7,10,12-14H2,1-2H3,(H,22,23)
• InChIKey: HXRTXIAVPPBSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-methoxyphenyl]methyl}-1H-pyrazole
• IUPAC Traditional name: 1-{[5-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-methoxyphenyl]methyl}pyrazole
• Synonyms: 3-ethyl-5-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37605685
• LogD (pH = 7.4): 2.064443
• Log P: 2.5010557
• Molar Refractivity: 115.3958 cm^3
• Polarizability: 39.0892 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -2.52
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6