(2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one

• ChemBase ID: 493420
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)/C=C/c1cn(nc1)C)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)COc1ccccc1)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C20H21N5O2/c1-24-12-15(11-21-24)7-8-20(26)25-10-9-18-17(13-25)19(23-22-18)14-27-16-5-3-2-4-6-16/h2-8,11-12H,9-10,13-14H2,1H3,(H,22,23)/b8-7+
• InChIKey: VDJSRJKZKIHMDI-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1-methylpyrazol-4-yl)-1-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
• Synonyms: 5-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyri

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6123886
• LogD (pH = 7.4): 1.6124675
• Log P: 1.6124748
• Molar Refractivity: 115.73 cm^3
• Polarizability: 38.768238 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.07
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5