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

• ChemBase ID: 323514
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c12c(n[nH]c2)CCN(c2ncc(C(=O)N3CC(C(=O)CC(C)C)CCC3)cc2)C1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C22H29N5O2/c1-15(2)10-20(28)17-4-3-8-27(13-17)22(29)16-5-6-21(23-11-16)26-9-7-19-18(14-26)12-24-25-19/h5-6,11-12,15,17H,3-4,7-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: HGXMEPIBKRLXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.766317
• LogD (pH = 7.4): 2.84411
• Log P: 2.8452034
• Molar Refractivity: 114.1023 cm^3
• Polarizability: 42.287968 Å^3
• Polar Surface Area: 82.19 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: 1.34
• LOG S: -3.23
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5