1-methyl-3-(4-phenoxyphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase ID: 524384
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C23H23N5O/c1-27-14-19(16-28-12-11-22-18(15-28)13-24-25-22)23(26-27)17-7-9-21(10-8-17)29-20-5-3-2-4-6-20/h2-10,13-14H,11-12,15-16H2,1H3,(H,24,25)
• InChIKey: VCVWJIXONWKDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9161566
• LogD (pH = 7.4): 3.5802426
• Log P: 3.9742346
• Molar Refractivity: 125.5409 cm^3
• Polarizability: 44.683113 Å^3
• Polar Surface Area: 58.97 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: 3.15
• LOG S: -3.69
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 5