3-{5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol

• ChemBase ID: 858608
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C(c2c([nH]cn2)CC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H23N5O/c1-24-19(13-5-6-13)15(10-23-24)11-25-8-7-17-18(22-12-21-17)20(25)14-3-2-4-16(26)9-14/h2-4,9-10,12-13,20,26H,5-8,11H2,1H3,(H,21,22)
• InChIKey: OPQINKHQZSNVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC Traditional name: 3-{5-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• Synonyms: 3-{5-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.385761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0741076
• LogD (pH = 7.4): 1.9527887
• Log P: 2.0173604
• Molar Refractivity: 112.5287 cm^3
• Polarizability: 38.29335 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -0.76
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4