(3R,4S)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 746389
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)CCC)cc(n[nH]1)C(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C14H24N4O/c1-4-5-10-7-18(8-11(10)15)14(19)13-6-12(9(2)3)16-17-13/h6,9-11H,4-5,7-8,15H2,1-3H3,(H,16,17)/t10-,11-/m0/s1
• InChIKey: QIEHGNGLRYDVPJ-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5893507
• LogD (pH = 7.4): -0.58834034
• Log P: 0.85223585
• Molar Refractivity: 76.4224 cm^3
• Polarizability: 29.11082 Å^3
• Polar Surface Area: 75.01 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: 0.45
• LOG S: -1.51
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4