3-(1,3-benzothiazol-2-yl)-1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 314123
• Molecular Formular: C26H33N5O3S
• Molecular Mass: 495.63692
• Monoisotopic Mass: 495.23041094
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)CCc1nc2c(s1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)CCc1nc2c(s1)cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H33N5O3S/c1-18(2)9-12-31-21-10-11-30(17-19(21)25(28-31)26(33)29-13-15-34-16-14-29)24(32)8-7-23-27-20-5-3-4-6-22(20)35-23/h3-6,18H,7-17H2,1-2H3
• InChIKey: CDDXPKIBFDXMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• Synonyms: 5-[3-(1,3-benzothiazol-2-yl)propanoyl]-1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6614864
• LogD (pH = 7.4): 2.6615891
• Log P: 2.6615906
• Molar Refractivity: 146.8883 cm^3
• Polarizability: 52.85987 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.92
• LOG S: -5.13
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6