4-[(1E)-3-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-1-en-1-yl]-2-methoxyphenol

• ChemBase ID: 399833
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C/C=C/c1cc(c(cc1)O)OC)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(/C=C/CN2CCc3c(C2)c(nn3Cc2ccccc2)C(=O)N2CCOCC2)ccc1O
• InChI: InChI=1S/C28H32N4O4/c1-35-26-18-21(9-10-25(26)33)8-5-12-30-13-11-24-23(20-30)27(28(34)31-14-16-36-17-15-31)29-32(24)19-22-6-3-2-4-7-22/h2-10,18,33H,11-17,19-20H2,1H3/b8-5+
• InChIKey: IFMFJMVMZQRNPS-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-1-en-1-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(1E)-3-[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-1-en-1-yl]-2-methoxyphenol
• Synonyms: 4-{(1E)-3-[1-benzyl-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-propen-1-yl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992411
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7824895
• LogD (pH = 7.4): 3.030435
• Log P: 3.1366584
• Molar Refractivity: 152.3638 cm^3
• Polarizability: 52.977257 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.39
• LOG S: -4.74
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 6