1-{2-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}-1H-pyrazole

• ChemBase ID: 658562
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(n3nccc3)cccc2)C1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)c1ccccc1n1cccn1)C
• InChI: InChI=1S/C20H23N5O/c1-3-14(2)19-16-13-24(12-9-17(16)22-23-19)20(26)15-7-4-5-8-18(15)25-11-6-10-21-25/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,22,23)
• InChIKey: IAAQYIUQCNBZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}-1H-pyrazole
• IUPAC Traditional name: 1-{2-[3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}pyrazole
• Synonyms: 3-sec-butyl-5-[2-(1H-pyrazol-1-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3912525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.935846
• LogD (pH = 7.4): 2.9363565
• Log P: 2.936363
• Molar Refractivity: 103.2829 cm^3
• Polarizability: 38.719536 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.49
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4