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

• ChemBase ID: 779068
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n[nH]c1)C(=O)OCC)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C20H23N5O3/c1-3-28-20(26)19-14(10-21-23-19)11-25-8-7-17-16(12-25)18(24-22-17)13-5-4-6-15(9-13)27-2/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: RCWBGMAMGNJZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.965413
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4176775
• LogD (pH = 7.4): 2.3542619
• Log P: 2.4002116
• Molar Refractivity: 107.5149 cm^3
• Polarizability: 41.35676 Å^3
• Polar Surface Area: 96.13 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: 3.03
• LOG S: -4.1
• Polar Surface Area: 96.13 Å^2