{5-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase ID: 402617
• Molecular Formular: C12H16ClN5O
• Molecular Mass: 281.74134
• Monoisotopic Mass: 281.10433784
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1Cc2c([nH]nc2CO)CC1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C12H16ClN5O/c1-7-12(13)10(16-14-7)5-18-3-2-9-8(4-18)11(6-19)17-15-9/h19H,2-6H2,1H3,(H,14,16)(H,15,17)
• InChIKey: MDVKBEFPJMXBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC Traditional name: {5-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• Synonyms: {5-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.28313264
• LogD (pH = 7.4): -0.055620648
• Log P: -0.05179006
• Molar Refractivity: 75.4531 cm^3
• Polarizability: 27.800404 Å^3
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.119974

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.09
• LOG S: -1.63
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 3