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

• ChemBase ID: 672883
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)C(c1ccncn1)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)13-8-14(20(5)18-13)15(21)19(4)11(3)12-6-7-16-9-17-12/h6-11H,1-5H3
• InChIKey: MNTXFQSPTUXTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4450952
• LogD (pH = 7.4): 1.4451894
• Log P: 1.4451905
• Molar Refractivity: 92.7522 cm^3
• Polarizability: 30.519436 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.91
• LOG S: -1.83
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4