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

• ChemBase ID: 572623
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)N1CCCCCC1
• InChI: InChI=1S/C22H23N5O3/c1-15-17(21(28)26-10-4-2-3-5-11-26)13-24-27(15)22-23-9-8-18(25-22)16-6-7-19-20(12-16)30-14-29-19/h6-9,12-13H,2-5,10-11,14H2,1H3
• InChIKey: XCWHJMNJUGYSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2631285
• LogD (pH = 7.4): 3.2631376
• Log P: 3.2631376
• Molar Refractivity: 112.3256 cm^3
• Polarizability: 43.29333 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.88
• LOG S: -3.94
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3