2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 751468
• Molecular Formular: C16H20F3N5
• Molecular Mass: 339.3587096
• Monoisotopic Mass: 339.16708033
• SMILES: n1(nc(cc1C)C)C1CN(c2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3N5/c1-11-9-12(2)24(22-11)14-5-8-23(10-14)15-20-7-4-13(21-15)3-6-16(17,18)19/h4,7,9,14H,3,5-6,8,10H2,1-2H3
• InChIKey: JJVURVHNLHUWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7993538
• LogD (pH = 7.4): 2.8117561
• Log P: 2.8119159
• Molar Refractivity: 96.9998 cm^3
• Polarizability: 30.91768 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -4.3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4