3-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 818827
• Molecular Formular: C26H29N5O4
• Molecular Mass: 475.53956
• Monoisotopic Mass: 475.22195443
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1noc3c1CCCC3)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1noc2c1CCCC2)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H29N5O4/c32-25(29-12-14-34-15-13-29)23-20-17-30(26(33)24-19-8-4-5-9-22(19)35-28-24)11-10-21(20)31(27-23)16-18-6-2-1-3-7-18/h1-3,6-7H,4-5,8-17H2
• InChIKey: SXFHZJNKYBQQDU-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]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 1-benzyl-3-(4-morpholinylcarbonyl)-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.311318
• LogD (pH = 7.4): 2.3113186
• Log P: 2.3113186
• Molar Refractivity: 142.5139 cm^3
• Polarizability: 48.41923 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.49
• LOG S: -4.58
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 4