1-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}azocane

• ChemBase ID: 547457
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)N1CCCCCCC1
• InChI: InChI=1S/C25H27N5O3/c31-24(29-12-4-2-1-3-5-13-29)19-15-27-30(23(19)17-6-7-17)25-26-11-10-20(28-25)18-8-9-21-22(14-18)33-16-32-21/h8-11,14-15,17H,1-7,12-13,16H2
• InChIKey: ICBLLCMYTUWEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}azocane
• IUPAC Traditional name: 1-{1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carbonyl}azocane
• Synonyms: 1-({1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazol-4-yl}carbonyl)azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.131469
• LogD (pH = 7.4): 4.1314754
• Log P: 4.1314754
• Molar Refractivity: 124.12 cm^3
• Polarizability: 48.086018 Å^3
• Polar Surface Area: 82.37 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: 3.89
• LOG S: -5.29
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 4