2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 544833
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)N
• InChI: InChI=1S/C16H21N5O/c1-11-7-15(18)21(19-11)10-16(22)20-8-13(14(17)9-20)12-5-3-2-4-6-12/h2-7,13-14H,8-10,17-18H2,1H3/t13-,14+/m1/s1
• InChIKey: IYHDQUGXIMFZQQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]ethanone
• Synonyms: 1-{2-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2490888
• LogD (pH = 7.4): -1.9054724
• Log P: -0.32442048
• Molar Refractivity: 96.2346 cm^3
• Polarizability: 32.68035 Å^3
• Polar Surface Area: 90.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -1.96
• Polar Surface Area: 90.17 Å^2
• Rotatable Bonds: 3