3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 671261
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C19H21N5O2/c1-11-7-8-15(26-11)13-9-24(10-14(13)20)19(25)17-16(18(21)23-22-17)12-5-3-2-4-6-12/h2-8,13-14H,9-10,20H2,1H3,(H3,21,22,23)/t13-,14-/m0/s1
• InChIKey: LEMWONUDIQODBP-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-4-phenyl-2H-pyrazol-3-amine
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}-4-phenyl-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8272568
• LogD (pH = 7.4): -0.35699856
• Log P: 0.9981882
• Molar Refractivity: 99.6967 cm^3
• Polarizability: 38.446877 Å^3
• Polar Surface Area: 114.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.32
• LOG S: -3.35
• Polar Surface Area: 114.17 Å^2
• Rotatable Bonds: 3