4-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase ID: 386482
• Molecular Formular: C25H29N5O3S
• Molecular Mass: 479.59446
• Monoisotopic Mass: 479.19911081
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1nc(sc1)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H29N5O3S/c1-18-26-21(17-34-18)24(31)29-11-9-22-20(16-29)23(25(32)28-12-14-33-15-13-28)27-30(22)10-5-8-19-6-3-2-4-7-19/h2-4,6-7,17H,5,8-16H2,1H3
• InChIKey: UXHYEHQLLWUVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• Synonyms: 5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2455091
• LogD (pH = 7.4): 2.2455127
• Log P: 2.2455127
• Molar Refractivity: 142.5633 cm^3
• Polarizability: 49.091923 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.04
• LOG S: -5.27
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6