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

• ChemBase ID: 470536
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-5-6-11-23(4)18(25)15-12-21-24(14(15)3)19-20-10-9-16(22-19)17-8-7-13(2)26-17/h7-10,12H,5-6,11H2,1-4H3
• InChIKey: AHROSJXEGLECIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9286673
• LogD (pH = 7.4): 2.9286764
• Log P: 2.9286764
• Molar Refractivity: 101.2299 cm^3
• Polarizability: 38.35678 Å^3
• Polar Surface Area: 77.05 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: 2.96
• LOG S: -5.07
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4