1-benzyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}pyrrolidin-3-amine

• ChemBase ID: 832474
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1[nH]c2c(c1CNC1CN(Cc3ccccc3)CC1)CCC2
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H24N4/c1-2-5-14(6-3-1)12-22-10-9-15(13-22)19-11-18-16-7-4-8-17(16)20-21-18/h1-3,5-6,15,19H,4,7-13H2,(H,20,21)
• InChIKey: OKQAUEOEPQIKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}pyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}pyrrolidin-3-amine
• Synonyms: 1-benzyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.54597723
• LogD (pH = 7.4): 1.1909972
• Log P: 2.3803492
• Molar Refractivity: 90.5822 cm^3
• Polarizability: 34.757248 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -2.31
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5