4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine

• ChemBase ID: 372925
• Molecular Formular: C23H32N6O3
• Molecular Mass: 440.53858
• Monoisotopic Mass: 440.25358891
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1n[nH]c3c1CCC3)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1CCC2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H32N6O3/c1-15(2)6-9-29-19-7-8-28(22(30)20-16-4-3-5-18(16)24-25-20)14-17(19)21(26-29)23(31)27-10-12-32-13-11-27/h15H,3-14H2,1-2H3,(H,24,25)
• InChIKey: VTBSWMNEIQSCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• IUPAC Traditional name: 4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• Synonyms: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.692829
• LogD (pH = 7.4): 1.6928333
• Log P: 1.6928335
• Molar Refractivity: 133.9679 cm^3
• Polarizability: 45.178047 Å^3
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: -5.05
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 4