(3R,4S)-4-cyclopropyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 733362
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(n[nH]c1)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H20N4O/c18-15-10-21(9-14(15)11-6-7-11)17(22)13-8-19-20-16(13)12-4-2-1-3-5-12/h1-5,8,11,14-15H,6-7,9-10,18H2,(H,19,20)/t14-,15+/m1/s1
• InChIKey: VQBDJDCODPEEMB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(3-phenyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8196945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4720838
• LogD (pH = 7.4): -0.46760672
• Log P: 1.344852
• Molar Refractivity: 85.6616 cm^3
• Polarizability: 33.893257 Å^3
• Polar Surface Area: 75.01 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: 0.64
• LOG S: -1.91
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3