1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(pyridin-2-yl)piperazine

• ChemBase ID: 412883
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C17H22N6O/c1-21-7-5-14-13(12-21)16(20-19-14)17(24)23-10-8-22(9-11-23)15-4-2-3-6-18-15/h2-4,6H,5,7-12H2,1H3,(H,19,20)
• InChIKey: VZNVQXWUYWFUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.895597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6933851
• LogD (pH = 7.4): 0.5394313
• Log P: 0.74888235
• Molar Refractivity: 94.7906 cm^3
• Polarizability: 34.54576 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.53
• LOG S: -1.58
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2