1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-3-phenylpyrrolidin-3-ol

• ChemBase ID: 741304
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2CC(CC2)(c2ccccc2)O)ncc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)N1CCC(C1)(O)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-4-26-16(3)19(15(2)24-26)18-10-12-22-20(23-18)25-13-11-21(27,14-25)17-8-6-5-7-9-17/h5-10,12,27H,4,11,13-14H2,1-3H3
• InChIKey: BHIMQPHCSROREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]-3-phenylpyrrolidin-3-ol
• Synonyms: 1-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-3-phenyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8890986
• LogD (pH = 7.4): 2.8915505
• Log P: 2.8915823
• Molar Refractivity: 118.6154 cm^3
• Polarizability: 41.424095 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.94
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4