1-[1-(2-phenylethyl)-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 450093
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(C)C)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c1-17(2)27-12-9-20-19(16-27)22(23(30)26-13-10-21(29)24-11-15-26)25-28(20)14-8-18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3,(H,24,29)
• InChIKey: YEPPHXUCICDQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49826944
• LogD (pH = 7.4): 1.1437018
• Log P: 1.5042554
• Molar Refractivity: 129.3703 cm^3
• Polarizability: 44.55353 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -2.72
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4