(3R,4S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 750350
• Molecular Formular: C17H28N4
• Molecular Mass: 288.43102
• Monoisotopic Mass: 288.23139692
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H28N4/c18-16-11-21(10-15(16)12-6-7-12)9-14-8-19-20-17(14)13-4-2-1-3-5-13/h8,12-13,15-16H,1-7,9-11,18H2,(H,19,20)/t15-,16+/m1/s1
• InChIKey: PKEPTGQNKFVRFL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-cyclopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8202385
• LogD (pH = 7.4): 0.06951865
• Log P: 2.3621025
• Molar Refractivity: 86.362 cm^3
• Polarizability: 33.70775 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -2.43
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 4