3-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole

• ChemBase ID: 496969
• Molecular Formular: C27H27N5O3
• Molecular Mass: 469.53498
• Monoisotopic Mass: 469.21138975
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1c[nH]c3c1cccc3)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1c[nH]c2c1cccc2)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C27H27N5O3/c33-26(21-16-28-23-9-5-4-8-20(21)23)31-11-10-24-22(18-31)25(27(34)30-12-14-35-15-13-30)29-32(24)17-19-6-2-1-3-7-19/h1-9,16,28H,10-15,17-18H2
• InChIKey: DVMVUNUTQRUSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• IUPAC Traditional name: 3-[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• Synonyms: 1-benzyl-5-(1H-indol-3-ylcarbonyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.359318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4433365
• LogD (pH = 7.4): 2.4433365
• Log P: 2.443337
• Molar Refractivity: 145.0167 cm^3
• Polarizability: 51.087616 Å^3
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -5.59
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 4