1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 741128
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nccnc1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)CCc1cnccn1
• InChI: InChI=1S/C16H21N5O/c1-11(2)16-13-10-21(8-5-14(13)19-20-16)15(22)4-3-12-9-17-6-7-18-12/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,20)
• InChIKey: FXWPZHFGMOZRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 3-isopropyl-5-(3-pyrazin-2-ylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4070635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26878986
• LogD (pH = 7.4): 0.26927474
• Log P: 0.26928097
• Molar Refractivity: 84.235 cm^3
• Polarizability: 31.912498 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -2.14
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4