3-(3-chlorophenyl)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidine

• ChemBase ID: 831969
• Molecular Formular: C19H21ClN4
• Molecular Mass: 340.84984
• Monoisotopic Mass: 340.14547437
• SMILES: c12n(ncc1CN1CC(c3cc(Cl)ccc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C19H21ClN4/c1-13-8-14(2)24-19(22-13)17(10-21-24)12-23-7-6-16(11-23)15-4-3-5-18(20)9-15/h3-5,8-10,16H,6-7,11-12H2,1-2H3
• InChIKey: NREVFVJBNFAWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidine
• IUPAC Traditional name: 3-(3-chlorophenyl)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidine
• Synonyms: 3-{[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8298246
• LogD (pH = 7.4): 2.6035612
• Log P: 3.43392
• Molar Refractivity: 108.9699 cm^3
• Polarizability: 37.291103 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -3.38
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 3