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

• ChemBase ID: 488991
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]nc1CCC
• InChI: InChI=1S/C14H24N4O/c1-3-5-10-8-18(9-12(10)15)14(19)11-7-16-17-13(11)6-4-2/h7,10,12H,3-6,8-9,15H2,1-2H3,(H,16,17)/t10-,12-/m0/s1
• InChIKey: FTOZYNNZWOMVCV-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6085014
• LogD (pH = 7.4): -0.61034685
• Log P: 1.3715758
• Molar Refractivity: 76.5714 cm^3
• Polarizability: 29.109716 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -2.2
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 5