[(2S,4R)-1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase ID: 541628
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1n[nH]c(c1c1ccccc1)N)N(C)C
• InChI: InChI=1S/C17H23N5O2/c1-21(2)12-8-13(10-23)22(9-12)17(24)15-14(16(18)20-19-15)11-6-4-3-5-7-11/h3-7,12-13,23H,8-10H2,1-2H3,(H3,18,19,20)/t12-,13+/m1/s1
• InChIKey: PCKNOJHGSGUNFU-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• Synonyms: [(2S,4R)-1-[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.230228
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6693852
• LogD (pH = 7.4): -0.9179671
• Log P: 0.20537442
• Molar Refractivity: 93.8833 cm^3
• Polarizability: 36.36883 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.67
• LOG S: -2.17
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 4