5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-amine

• ChemBase ID: 774171
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(cc2)N)C1)COc1ccccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c20-18-7-6-13(10-21-18)19(25)24-9-8-16-15(11-24)17(23-22-16)12-26-14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2,(H2,20,21)(H,22,23)
• InChIKey: KZVVXTSCSYGWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridin-2-amine
• Synonyms: 5-{[3-(phenoxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0429896
• LogD (pH = 7.4): 1.2242801
• Log P: 1.2272164
• Molar Refractivity: 99.9379 cm^3
• Polarizability: 36.714775 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.84
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 4