1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-butyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 835752
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H23N5O3/c1-4-5-10-25(3)20(27)16-12-23-26(14(16)2)21-22-9-8-17(24-21)15-6-7-18-19(11-15)29-13-28-18/h6-9,11-12H,4-5,10,13H2,1-3H3
• InChIKey: LGBAURIBRVWYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-butyl-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-butyl-N,5-dimethylpyrazole-4-carboxamide
• Synonyms: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N-butyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2920928
• LogD (pH = 7.4): 3.2921019
• Log P: 3.2921019
• Molar Refractivity: 109.4562 cm^3
• Polarizability: 42.17916 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.72
• LOG S: -4.17
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 4